Molecule SMILES: OC1C2NCC12OC=O
Rotational constants A, B, C (GHz): 3.3552, 1.09503, 0.95586
Dipole moment mu (Debye): 3.7089
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1215.7976
Zero-point vibrational energy (Hartree): 0.123521
Internal energy at 0 K (Hartree): -474.976798
Internal energy at 298.15 K (Hartree): -474.968595
Enthalpy at 298.15 K (Hartree): -474.967651
Free energy at 298.15 K (Hartree): -475.010059
Heat capacity at 298.15 K (cal/mol K): 30.227
Atomization energy at 0 K (kcal/mol): -1545.823868361
Atomization energy at 298.15 K (kcal/mol): -1554.8963934831
Atomization enthalpy at 298.15 K (kcal/mol): -1563.786313486
Atomization free energy at 298.15 K (kcal/mol): -1436.676835428