Molecule SMILES: C1OC1C12COCC1N2
Rotational constants A, B, C (GHz): 3.54754, 1.24547, 1.12817
Dipole moment mu (Debye): 0.4871
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1119.1698
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -439.034415
Internal energy at 298.15 K (Hartree): -439.026817
Enthalpy at 298.15 K (Hartree): -439.025873
Free energy at 298.15 K (Hartree): -439.066895
Heat capacity at 298.15 K (cal/mol K): 29.052
Atomization energy at 0 K (kcal/mol): -1718.3122872631
Atomization energy at 298.15 K (kcal/mol): -1729.542188327
Atomization enthalpy at 298.15 K (kcal/mol): -1739.61810034
Atomization free energy at 298.15 K (kcal/mol): -1595.560231701