Molecule SMILES: O=CNC1C2OCOC12
Rotational constants A, B, C (GHz): 3.93485, 1.07024, 1.06165
Dipole moment mu (Debye): 3.6648
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1163.8422
Zero-point vibrational energy (Hartree): 0.125017
Internal energy at 0 K (Hartree): -475.009092
Internal energy at 298.15 K (Hartree): -475.001311
Enthalpy at 298.15 K (Hartree): -475.000367
Free energy at 298.15 K (Hartree): -475.042732
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1566.0886440071
Atomization energy at 298.15 K (kcal/mol): -1575.425977927
Atomization enthalpy at 298.15 K (kcal/mol): -1584.31589793
Atomization free energy at 298.15 K (kcal/mol): -1457.179436985