Molecule SMILES: O=C1C2NC3CC1OC23
Rotational constants A, B, C (GHz): 2.6785, 2.06287, 1.73914
Dipole moment mu (Debye): 3.4246
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 837.6939
Zero-point vibrational energy (Hartree): 0.127763
Internal energy at 0 K (Hartree): -437.876399
Internal energy at 298.15 K (Hartree): -437.870345
Enthalpy at 298.15 K (Hartree): -437.869401
Free energy at 298.15 K (Hartree): -437.906683
Heat capacity at 298.15 K (cal/mol K): 25.288
Atomization energy at 0 K (kcal/mol): -1619.498445033
Atomization energy at 298.15 K (kcal/mol): -1629.9201145051
Atomization enthalpy at 298.15 K (kcal/mol): -1638.810034508
Atomization free energy at 298.15 K (kcal/mol): -1508.739341479