Molecule SMILES: OCCN=C1NCC1O
Rotational constants A, B, C (GHz): 3.51116, 0.83145, 0.70066
Dipole moment mu (Debye): 3.507
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1593.7841
Zero-point vibrational energy (Hartree): 0.158589
Internal energy at 0 K (Hartree): -456.319284
Internal energy at 298.15 K (Hartree): -456.309437
Enthalpy at 298.15 K (Hartree): -456.308493
Free energy at 298.15 K (Hartree): -456.355501
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1748.123357326
Atomization energy at 298.15 K (kcal/mol): -1758.829915884
Atomization enthalpy at 298.15 K (kcal/mol): -1769.498823902
Atomization free energy at 298.15 K (kcal/mol): -1620.722715092