Molecule SMILES: OC12COC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.65202, 2.37629, 1.61393
Dipole moment mu (Debye): 1.5608
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 830.618
Zero-point vibrational energy (Hartree): 0.126109
Internal energy at 0 K (Hartree): -437.814442
Internal energy at 298.15 K (Hartree): -437.808113
Enthalpy at 298.15 K (Hartree): -437.807169
Free energy at 298.15 K (Hartree): -437.844755
Heat capacity at 298.15 K (cal/mol K): 26.355
Atomization energy at 0 K (kcal/mol): -1580.6198699201
Atomization energy at 298.15 K (kcal/mol): -1590.868974417
Atomization enthalpy at 298.15 K (kcal/mol): -1599.75889442
Atomization free energy at 298.15 K (kcal/mol): -1469.878964127