Molecule SMILES: CC1OC1CC(=O)C#N
Rotational constants A, B, C (GHz): 3.72116, 0.82747, 0.71725
Dipole moment mu (Debye): 4.3266
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1522.8873
Zero-point vibrational energy (Hartree): 0.121224
Internal energy at 0 K (Hartree): -437.884122
Internal energy at 298.15 K (Hartree): -437.874678
Enthalpy at 298.15 K (Hartree): -437.873734
Free energy at 298.15 K (Hartree): -437.920014
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1624.3446970401
Atomization energy at 298.15 K (kcal/mol): -1632.6391110021
Atomization enthalpy at 298.15 K (kcal/mol): -1641.529031005
Atomization free energy at 298.15 K (kcal/mol): -1517.104663958