Molecule SMILES: N=C1OC2C3CC1OC23
Rotational constants A, B, C (GHz): 3.13919, 1.85254, 1.63927
Dipole moment mu (Debye): 3.4395
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 861.7638
Zero-point vibrational energy (Hartree): 0.127778
Internal energy at 0 K (Hartree): -437.885282
Internal energy at 298.15 K (Hartree): -437.879141
Enthalpy at 298.15 K (Hartree): -437.878197
Free energy at 298.15 K (Hartree): -437.915646
Heat capacity at 298.15 K (cal/mol K): 25.531
Atomization energy at 0 K (kcal/mol): -1625.0726074801
Atomization energy at 298.15 K (kcal/mol): -1635.4396836691
Atomization enthalpy at 298.15 K (kcal/mol): -1644.329603672
Atomization free energy at 298.15 K (kcal/mol): -1514.363704646