Molecule SMILES: N=C1CC2(O1)C1COC21
Rotational constants A, B, C (GHz): 5.24759, 1.07888, 1.03147
Dipole moment mu (Debye): 2.4471
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1154.7051
Zero-point vibrational energy (Hartree): 0.124216
Internal energy at 0 K (Hartree): -437.823883
Internal energy at 298.15 K (Hartree): -437.81661
Enthalpy at 298.15 K (Hartree): -437.815666
Free energy at 298.15 K (Hartree): -437.855832
Heat capacity at 298.15 K (cal/mol K): 28.113
Atomization energy at 0 K (kcal/mol): -1586.5441823891
Atomization energy at 298.15 K (kcal/mol): -1596.20091839
Atomization enthalpy at 298.15 K (kcal/mol): -1605.090838393
Atomization free energy at 298.15 K (kcal/mol): -1476.82988132