Molecule SMILES: OC1CC=C(C#N)C1=O
Rotational constants A, B, C (GHz): 3.38163, 1.24218, 0.9341
Dipole moment mu (Debye): 4.7063
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0897
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1163.122
Zero-point vibrational energy (Hartree): 0.10105
Internal energy at 0 K (Hartree): -436.729313
Internal energy at 298.15 K (Hartree): -436.721379
Enthalpy at 298.15 K (Hartree): -436.720434
Free energy at 298.15 K (Hartree): -436.762215
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1527.5432761731
Atomization energy at 298.15 K (kcal/mol): -1535.0081232371
Atomization enthalpy at 298.15 K (kcal/mol): -1542.711423721
Atomization free energy at 298.15 K (kcal/mol): -1431.7979529531