Molecule SMILES: CCC12CC1NC(=O)C2
Rotational constants A, B, C (GHz): 3.32181, 1.15546, 0.97153
Dipole moment mu (Debye): 3.7172
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1266.0703
Zero-point vibrational energy (Hartree): 0.171951
Internal energy at 0 K (Hartree): -403.190305
Internal energy at 298.15 K (Hartree): -403.181766
Enthalpy at 298.15 K (Hartree): -403.180822
Free energy at 298.15 K (Hartree): -403.223497
Heat capacity at 298.15 K (cal/mol K): 33.113
Atomization energy at 0 K (kcal/mol): -1952.4678981221
Atomization energy at 298.15 K (kcal/mol): -1964.885046214
Atomization enthalpy at 298.15 K (kcal/mol): -1976.146950237
Atomization free energy at 298.15 K (kcal/mol): -1817.0476908681