Molecule SMILES: CC1CC(C2CN2)C1=O
Rotational constants A, B, C (GHz): 3.47686, 0.99832, 0.84027
Dipole moment mu (Debye): 2.6029
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1412.9181
Zero-point vibrational energy (Hartree): 0.170355
Internal energy at 0 K (Hartree): -403.130798
Internal energy at 298.15 K (Hartree): -403.121605
Enthalpy at 298.15 K (Hartree): -403.120661
Free energy at 298.15 K (Hartree): -403.165615
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1915.1267200591
Atomization energy at 298.15 K (kcal/mol): -1927.1334772651
Atomization enthalpy at 298.15 K (kcal/mol): -1938.395381288
Atomization free energy at 298.15 K (kcal/mol): -1780.7262149301