Molecule SMILES: CC12CCCC1N2C=O
Rotational constants A, B, C (GHz): 2.30561, 1.62188, 1.26886
Dipole moment mu (Debye): 3.7884
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1092.1641
Zero-point vibrational energy (Hartree): 0.171569
Internal energy at 0 K (Hartree): -403.171585
Internal energy at 298.15 K (Hartree): -403.163032
Enthalpy at 298.15 K (Hartree): -403.162088
Free energy at 298.15 K (Hartree): -403.2045
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1940.7209296421
Atomization energy at 298.15 K (kcal/mol): -1953.1292926081
Atomization enthalpy at 298.15 K (kcal/mol): -1964.391196631
Atomization free energy at 298.15 K (kcal/mol): -1805.1269023951