Molecule SMILES: N=C1OC2CC1C1OC21
Rotational constants A, B, C (GHz): 3.4725, 1.66847, 1.52952
Dipole moment mu (Debye): 1.7036
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 887.9676
Zero-point vibrational energy (Hartree): 0.127674
Internal energy at 0 K (Hartree): -437.879168
Internal energy at 298.15 K (Hartree): -437.873079
Enthalpy at 298.15 K (Hartree): -437.872134
Free energy at 298.15 K (Hartree): -437.909475
Heat capacity at 298.15 K (cal/mol K): 25.536
Atomization energy at 0 K (kcal/mol): -1621.236017454
Atomization energy at 298.15 K (kcal/mol): -1631.635724111
Atomization enthalpy at 298.15 K (kcal/mol): -1640.525016605
Atomization free energy at 298.15 K (kcal/mol): -1510.491346607