Molecule SMILES: OC12C3CC1OC2=NC3
Rotational constants A, B, C (GHz): 2.3269, 2.09271, 1.88557
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 844.552
Zero-point vibrational energy (Hartree): 0.125126
Internal energy at 0 K (Hartree): -437.808859
Internal energy at 298.15 K (Hartree): -437.802086
Enthalpy at 298.15 K (Hartree): -437.801141
Free energy at 298.15 K (Hartree): -437.83953
Heat capacity at 298.15 K (cal/mol K): 27.721
Atomization energy at 0 K (kcal/mol): -1577.1164871731
Atomization energy at 298.15 K (kcal/mol): -1587.0869776741
Atomization enthalpy at 298.15 K (kcal/mol): -1595.976270168
Atomization free energy at 298.15 K (kcal/mol): -1466.600229602