Molecule SMILES: OC1CC(=CC1=O)C#N
Rotational constants A, B, C (GHz): 3.79576, 1.07168, 0.85876
Dipole moment mu (Debye): 1.4004
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.1051
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1239.0833
Zero-point vibrational energy (Hartree): 0.101069
Internal energy at 0 K (Hartree): -436.729462
Internal energy at 298.15 K (Hartree): -436.721543
Enthalpy at 298.15 K (Hartree): -436.720599
Free energy at 298.15 K (Hartree): -436.762392
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1527.6367750141
Atomization energy at 298.15 K (kcal/mol): -1535.111034713
Atomization enthalpy at 298.15 K (kcal/mol): -1542.814962706
Atomization free energy at 298.15 K (kcal/mol): -1431.9090220461