Molecule SMILES: CC1CC(C#N)C1=O
Rotational constants A, B, C (GHz): 3.7335, 1.46031, 1.2129
Dipole moment mu (Debye): 5.3216
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1000.1482
Zero-point vibrational energy (Hartree): 0.117904
Internal energy at 0 K (Hartree): -362.688466
Internal energy at 298.15 K (Hartree): -362.680523
Enthalpy at 298.15 K (Hartree): -362.679579
Free energy at 298.15 K (Hartree): -362.721275
Heat capacity at 298.15 K (cal/mol K): 28.175
Atomization energy at 0 K (kcal/mol): -1542.0926998471
Atomization energy at 298.15 K (kcal/mol): -1550.4404520741
Atomization enthalpy at 298.15 K (kcal/mol): -1558.738003581
Atomization free energy at 298.15 K (kcal/mol): -1442.3011985951