Molecule SMILES: CC1CCC2C1NC2=O
Rotational constants A, B, C (GHz): 3.18955, 1.28345, 1.01327
Dipole moment mu (Debye): 3.8132
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1206.8522
Zero-point vibrational energy (Hartree): 0.172878
Internal energy at 0 K (Hartree): -403.191929
Internal energy at 298.15 K (Hartree): -403.183656
Enthalpy at 298.15 K (Hartree): -403.182712
Free energy at 298.15 K (Hartree): -403.224966
Heat capacity at 298.15 K (cal/mol K): 31.968
Atomization energy at 0 K (kcal/mol): -1953.4869727381
Atomization energy at 298.15 K (kcal/mol): -1966.0710382241
Atomization enthalpy at 298.15 K (kcal/mol): -1977.332942247
Atomization free energy at 298.15 K (kcal/mol): -1817.9695015891