Molecule SMILES: NC12CC1(O)COC2=O
Rotational constants A, B, C (GHz): 2.53002, 1.75694, 1.27223
Dipole moment mu (Debye): 2.5727
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 984.0562
Zero-point vibrational energy (Hartree): 0.124821
Internal energy at 0 K (Hartree): -475.041463
Internal energy at 298.15 K (Hartree): -475.033423
Enthalpy at 298.15 K (Hartree): -475.032479
Free energy at 298.15 K (Hartree): -475.073702
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1586.4017378461
Atomization energy at 298.15 K (kcal/mol): -1595.576546935
Atomization enthalpy at 298.15 K (kcal/mol): -1604.4664669381
Atomization free energy at 298.15 K (kcal/mol): -1476.613390715