Molecule SMILES: OCC12CC3NC1C23O
Rotational constants A, B, C (GHz): 2.54887, 1.46161, 1.20646
Dipole moment mu (Debye): 3.2968
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1083.4415
Zero-point vibrational energy (Hartree): 0.147924
Internal energy at 0 K (Hartree): -438.992609
Internal energy at 298.15 K (Hartree): -438.984399
Enthalpy at 298.15 K (Hartree): -438.983455
Free energy at 298.15 K (Hartree): -439.025366
Heat capacity at 298.15 K (cal/mol K): 31.833
Atomization energy at 0 K (kcal/mol): -1692.0786460091
Atomization energy at 298.15 K (kcal/mol): -1702.9245115651
Atomization enthalpy at 298.15 K (kcal/mol): -1713.000423578
Atomization free energy at 298.15 K (kcal/mol): -1569.50041044