Molecule SMILES: OC1CCC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.20802, 1.92094, 1.22078
Dipole moment mu (Debye): 4.8265
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1030.9164
Zero-point vibrational energy (Hartree): 0.149196
Internal energy at 0 K (Hartree): -439.11695
Internal energy at 298.15 K (Hartree): -439.108954
Enthalpy at 298.15 K (Hartree): -439.10801
Free energy at 298.15 K (Hartree): -439.149599
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1770.103742578
Atomization energy at 298.15 K (kcal/mol): -1781.0838950601
Atomization enthalpy at 298.15 K (kcal/mol): -1791.159807073
Atomization free energy at 298.15 K (kcal/mol): -1647.457736037