Molecule SMILES: N=C1CC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.48602, 1.54201, 1.4518
Dipole moment mu (Debye): 4.2703
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 933.4975
Zero-point vibrational energy (Hartree): 0.125977
Internal energy at 0 K (Hartree): -437.860727
Internal energy at 298.15 K (Hartree): -437.854049
Enthalpy at 298.15 K (Hartree): -437.853105
Free energy at 298.15 K (Hartree): -437.892104
Heat capacity at 298.15 K (cal/mol K): 26.505
Atomization energy at 0 K (kcal/mol): -1609.664123985
Atomization energy at 298.15 K (kcal/mol): -1619.694227841
Atomization enthalpy at 298.15 K (kcal/mol): -1628.584147844
Atomization free energy at 298.15 K (kcal/mol): -1499.590887768