Molecule SMILES: NC(=O)C12CC(C1)CO2
Rotational constants A, B, C (GHz): 3.30173, 1.43891, 1.19123
Dipole moment mu (Debye): 2.8179
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1058.3196
Zero-point vibrational energy (Hartree): 0.149153
Internal energy at 0 K (Hartree): -439.100818
Internal energy at 298.15 K (Hartree): -439.092949
Enthalpy at 298.15 K (Hartree): -439.092005
Free energy at 298.15 K (Hartree): -439.133527
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1759.98076739
Atomization energy at 298.15 K (kcal/mol): -1771.040613515
Atomization enthalpy at 298.15 K (kcal/mol): -1781.116525528
Atomization free energy at 298.15 K (kcal/mol): -1637.3724113891