Molecule SMILES: O=C1OCC2=CCNC12
Rotational constants A, B, C (GHz): 3.00826, 1.65305, 1.13575
Dipole moment mu (Debye): 4.8844
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1029.5431
Zero-point vibrational energy (Hartree): 0.126888
Internal energy at 0 K (Hartree): -437.912002
Internal energy at 298.15 K (Hartree): -437.904959
Enthalpy at 298.15 K (Hartree): -437.904015
Free energy at 298.15 K (Hartree): -437.943668
Heat capacity at 298.15 K (cal/mol K): 27.068
Atomization energy at 0 K (kcal/mol): -1641.83964796
Atomization energy at 298.15 K (kcal/mol): -1651.6407110311
Atomization enthalpy at 298.15 K (kcal/mol): -1660.530631034
Atomization free energy at 298.15 K (kcal/mol): -1531.947761844