Molecule SMILES: CC1CC2CN2CC1=O
Rotational constants A, B, C (GHz): 2.72932, 1.48686, 1.09414
Dipole moment mu (Debye): 2.2819
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1148.0451
Zero-point vibrational energy (Hartree): 0.171564
Internal energy at 0 K (Hartree): -403.149333
Internal energy at 298.15 K (Hartree): -403.140805
Enthalpy at 298.15 K (Hartree): -403.139861
Free energy at 298.15 K (Hartree): -403.183283
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1926.7575993741
Atomization energy at 298.15 K (kcal/mol): -1939.1816500651
Atomization enthalpy at 298.15 K (kcal/mol): -1950.443554088
Atomization free energy at 298.15 K (kcal/mol): -1791.8130439421