Molecule SMILES: O=C1OCC2CC1N2
Rotational constants A, B, C (GHz): 3.66893, 2.27452, 1.80018
Dipole moment mu (Debye): 5.0717
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 749.4145
Zero-point vibrational energy (Hartree): 0.122078
Internal energy at 0 K (Hartree): -399.804016
Internal energy at 298.15 K (Hartree): -399.797989
Enthalpy at 298.15 K (Hartree): -399.797045
Free energy at 298.15 K (Hartree): -399.834107
Heat capacity at 298.15 K (cal/mol K): 23.681
Atomization energy at 0 K (kcal/mol): -1477.9255120341
Atomization energy at 298.15 K (kcal/mol): -1487.474943996
Atomization enthalpy at 298.15 K (kcal/mol): -1495.772495503
Atomization free energy at 298.15 K (kcal/mol): -1376.172417648