Molecule SMILES: C1OC=NC2C3OC2C13
Rotational constants A, B, C (GHz): 3.36493, 1.72625, 1.31938
Dipole moment mu (Debye): 2.3135
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 933.4012
Zero-point vibrational energy (Hartree): 0.126497
Internal energy at 0 K (Hartree): -437.808919
Internal energy at 298.15 K (Hartree): -437.80229
Enthalpy at 298.15 K (Hartree): -437.801346
Free energy at 298.15 K (Hartree): -437.840557
Heat capacity at 298.15 K (cal/mol K): 25.832
Atomization energy at 0 K (kcal/mol): -1577.154137713
Atomization energy at 298.15 K (kcal/mol): -1587.21498951
Atomization enthalpy at 298.15 K (kcal/mol): -1596.104909513
Atomization free energy at 298.15 K (kcal/mol): -1467.244681345