Molecule SMILES: OC1C2C3OC=NC2C13
Rotational constants A, B, C (GHz): 4.33115, 1.47296, 1.26862
Dipole moment mu (Debye): 2.1481
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 960.9865
Zero-point vibrational energy (Hartree): 0.127078
Internal energy at 0 K (Hartree): -437.842723
Internal energy at 298.15 K (Hartree): -437.836262
Enthalpy at 298.15 K (Hartree): -437.835318
Free energy at 298.15 K (Hartree): -437.873274
Heat capacity at 298.15 K (cal/mol K): 26.455
Atomization energy at 0 K (kcal/mol): -1598.3664519491
Atomization energy at 298.15 K (kcal/mol): -1608.532725258
Atomization enthalpy at 298.15 K (kcal/mol): -1617.422645261
Atomization free energy at 298.15 K (kcal/mol): -1487.774893298