Molecule SMILES: CC1(O)CC(=O)C1C#N
Rotational constants A, B, C (GHz): 1.92491, 1.67506, 1.11413
Dipole moment mu (Debye): 5.5693
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1108.4946
Zero-point vibrational energy (Hartree): 0.121324
Internal energy at 0 K (Hartree): -437.906033
Internal energy at 298.15 K (Hartree): -437.896994
Enthalpy at 298.15 K (Hartree): -437.896049
Free energy at 298.15 K (Hartree): -437.939882
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1638.0940467391
Atomization energy at 298.15 K (kcal/mol): -1646.6426018461
Atomization enthalpy at 298.15 K (kcal/mol): -1655.53189434
Atomization free energy at 298.15 K (kcal/mol): -1529.5720127701