Molecule SMILES: N=C1OC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.61829, 1.68425, 1.42094
Dipole moment mu (Debye): 4.6951
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 915.18
Zero-point vibrational energy (Hartree): 0.126865
Internal energy at 0 K (Hartree): -437.86629
Internal energy at 298.15 K (Hartree): -437.859838
Enthalpy at 298.15 K (Hartree): -437.858893
Free energy at 298.15 K (Hartree): -437.897261
Heat capacity at 298.15 K (cal/mol K): 26.172
Atomization energy at 0 K (kcal/mol): -1613.154956552
Atomization energy at 298.15 K (kcal/mol): -1623.326877442
Atomization enthalpy at 298.15 K (kcal/mol): -1632.216169936
Atomization free energy at 298.15 K (kcal/mol): -1502.8269516811