Molecule SMILES: CC1C2CC1C2NC=O
Rotational constants A, B, C (GHz): 4.28657, 0.9257, 0.84089
Dipole moment mu (Debye): 3.8804
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1413.5924
Zero-point vibrational energy (Hartree): 0.171722
Internal energy at 0 K (Hartree): -403.12288
Internal energy at 298.15 K (Hartree): -403.114243
Enthalpy at 298.15 K (Hartree): -403.113298
Free energy at 298.15 K (Hartree): -403.157335
Heat capacity at 298.15 K (cal/mol K): 32.61
Atomization energy at 0 K (kcal/mol): -1910.1581037971
Atomization energy at 298.15 K (kcal/mol): -1922.5137560071
Atomization enthalpy at 298.15 K (kcal/mol): -1933.775032521
Atomization free energy at 298.15 K (kcal/mol): -1775.5304404101