Molecule SMILES: CCC1C2CC1N2C=O
Rotational constants A, B, C (GHz): 4.47583, 0.90435, 0.86549
Dipole moment mu (Debye): 4.1488
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1413.8551
Zero-point vibrational energy (Hartree): 0.170637
Internal energy at 0 K (Hartree): -403.100166
Internal energy at 298.15 K (Hartree): -403.091485
Enthalpy at 298.15 K (Hartree): -403.090541
Free energy at 298.15 K (Hartree): -403.134029
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -1895.9048643711
Atomization energy at 298.15 K (kcal/mol): -1908.2329061851
Atomization enthalpy at 298.15 K (kcal/mol): -1919.494810208
Atomization free energy at 298.15 K (kcal/mol): -1760.9057156561