Molecule SMILES: C1C2OC3OC=NC3C12
Rotational constants A, B, C (GHz): 3.15532, 1.90389, 1.54008
Dipole moment mu (Debye): 1.2189
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 868.5227
Zero-point vibrational energy (Hartree): 0.127354
Internal energy at 0 K (Hartree): -437.889155
Internal energy at 298.15 K (Hartree): -437.882827
Enthalpy at 298.15 K (Hartree): -437.881883
Free energy at 298.15 K (Hartree): -437.920117
Heat capacity at 298.15 K (cal/mol K): 25.346
Atomization energy at 0 K (kcal/mol): -1627.5029498371
Atomization energy at 298.15 K (kcal/mol): -1637.752681843
Atomization enthalpy at 298.15 K (kcal/mol): -1646.642601846
Atomization free energy at 298.15 K (kcal/mol): -1517.1692973851