Molecule SMILES: O=CC1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.28879, 1.27827, 0.99022
Dipole moment mu (Debye): 2.3334
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1177.1063
Zero-point vibrational energy (Hartree): 0.098376
Internal energy at 0 K (Hartree): -436.699268
Internal energy at 298.15 K (Hartree): -436.690531
Enthalpy at 298.15 K (Hartree): -436.689587
Free energy at 298.15 K (Hartree): -436.733288
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1508.6897682681
Atomization energy at 298.15 K (kcal/mol): -1515.6507256051
Atomization enthalpy at 298.15 K (kcal/mol): -1523.354653598
Atomization free energy at 298.15 K (kcal/mol): -1413.6460001101