Molecule SMILES: O=C1OCC2NC2CO1
Rotational constants A, B, C (GHz): 3.44719, 1.41997, 1.10564
Dipole moment mu (Debye): 5.4725
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1053.1319
Zero-point vibrational energy (Hartree): 0.126349
Internal energy at 0 K (Hartree): -475.020952
Internal energy at 298.15 K (Hartree): -475.013594
Enthalpy at 298.15 K (Hartree): -475.01265
Free energy at 298.15 K (Hartree): -475.053274
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1573.5309007471
Atomization energy at 298.15 K (kcal/mol): -1583.133670974
Atomization enthalpy at 298.15 K (kcal/mol): -1592.023590977
Atomization free energy at 298.15 K (kcal/mol): -1463.7946368631