Molecule SMILES: N=C1OC2CCOC2O1
Rotational constants A, B, C (GHz): 3.39424, 1.51983, 1.29842
Dipole moment mu (Debye): 3.7215
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 982.1558
Zero-point vibrational energy (Hartree): 0.127117
Internal energy at 0 K (Hartree): -475.059238
Internal energy at 298.15 K (Hartree): -475.052345
Enthalpy at 298.15 K (Hartree): -475.0514
Free energy at 298.15 K (Hartree): -475.091188
Heat capacity at 298.15 K (cal/mol K): 26.338
Atomization energy at 0 K (kcal/mol): -1597.555710321
Atomization energy at 298.15 K (kcal/mol): -1607.450272233
Atomization enthalpy at 298.15 K (kcal/mol): -1616.339564727
Atomization free energy at 298.15 K (kcal/mol): -1487.586013089