Molecule SMILES: C1OC=NC2C3OC3C12
Rotational constants A, B, C (GHz): 3.273, 1.73771, 1.41344
Dipole moment mu (Debye): 2.6839
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 911.3193
Zero-point vibrational energy (Hartree): 0.126931
Internal energy at 0 K (Hartree): -437.847268
Internal energy at 298.15 K (Hartree): -437.84073
Enthalpy at 298.15 K (Hartree): -437.839786
Free energy at 298.15 K (Hartree): -437.878339
Heat capacity at 298.15 K (cal/mol K): 25.804
Atomization energy at 0 K (kcal/mol): -1601.218480354
Atomization energy at 298.15 K (kcal/mol): -1611.3364354701
Atomization enthalpy at 298.15 K (kcal/mol): -1620.226355473
Atomization free energy at 298.15 K (kcal/mol): -1490.953226383