Molecule SMILES: O=CC1=NCC2CC2O1
Rotational constants A, B, C (GHz): 3.67874, 1.2872, 1.03383
Dipole moment mu (Debye): 3.9388
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1125.7682
Zero-point vibrational energy (Hartree): 0.124956
Internal energy at 0 K (Hartree): -437.886739
Internal energy at 298.15 K (Hartree): -437.879187
Enthalpy at 298.15 K (Hartree): -437.878243
Free energy at 298.15 K (Hartree): -437.919258
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1625.986888093
Atomization energy at 298.15 K (kcal/mol): -1635.468549083
Atomization enthalpy at 298.15 K (kcal/mol): -1644.358469086
Atomization free energy at 298.15 K (kcal/mol): -1516.6302671541