Molecule SMILES: OC12CC1C(=O)CNC2
Rotational constants A, B, C (GHz): 2.5795, 1.53048, 1.15658
Dipole moment mu (Debye): 2.974
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1079.6876
Zero-point vibrational energy (Hartree): 0.14842
Internal energy at 0 K (Hartree): -439.080854
Internal energy at 298.15 K (Hartree): -439.072537
Enthalpy at 298.15 K (Hartree): -439.071593
Free energy at 298.15 K (Hartree): -439.113881
Heat capacity at 298.15 K (cal/mol K): 31.804
Atomization energy at 0 K (kcal/mol): -1747.4531777141
Atomization energy at 298.15 K (kcal/mol): -1758.231899807
Atomization enthalpy at 298.15 K (kcal/mol): -1768.30781182
Atomization free energy at 298.15 K (kcal/mol): -1625.0443695751