Molecule SMILES: CC1CCC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.12323, 1.94428, 1.21897
Dipole moment mu (Debye): 3.6401
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1072.6714
Zero-point vibrational energy (Hartree): 0.173091
Internal energy at 0 K (Hartree): -403.197411
Internal energy at 298.15 K (Hartree): -403.189293
Enthalpy at 298.15 K (Hartree): -403.188349
Free energy at 298.15 K (Hartree): -403.229941
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1956.926977076
Atomization energy at 298.15 K (kcal/mol): -1969.6083064571
Atomization enthalpy at 298.15 K (kcal/mol): -1980.87021048
Atomization free energy at 298.15 K (kcal/mol): -1821.0913588641