Molecule SMILES: N=C1OC23COC2C1C3
Rotational constants A, B, C (GHz): 3.23861, 1.70208, 1.51806
Dipole moment mu (Debye): 3.6918
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 904.9442
Zero-point vibrational energy (Hartree): 0.12551
Internal energy at 0 K (Hartree): -437.777755
Internal energy at 298.15 K (Hartree): -437.771321
Enthalpy at 298.15 K (Hartree): -437.770377
Free energy at 298.15 K (Hartree): -437.808313
Heat capacity at 298.15 K (cal/mol K): 26.748
Atomization energy at 0 K (kcal/mol): -1557.598447237
Atomization energy at 298.15 K (kcal/mol): -1567.781663289
Atomization enthalpy at 298.15 K (kcal/mol): -1576.671583292
Atomization free energy at 298.15 K (kcal/mol): -1447.011281149