Molecule SMILES: N=C1OCOC1C1CC1
Rotational constants A, B, C (GHz): 2.86767, 1.35838, 1.00633
Dipole moment mu (Debye): 1.7071
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1183.1907
Zero-point vibrational energy (Hartree): 0.148653
Internal energy at 0 K (Hartree): -439.081216
Internal energy at 298.15 K (Hartree): -439.073031
Enthalpy at 298.15 K (Hartree): -439.072086
Free energy at 298.15 K (Hartree): -439.114876
Heat capacity at 298.15 K (cal/mol K): 30.129
Atomization energy at 0 K (kcal/mol): -1747.680335972
Atomization energy at 298.15 K (kcal/mol): -1758.5418892531
Atomization enthalpy at 298.15 K (kcal/mol): -1768.617173757
Atomization free energy at 298.15 K (kcal/mol): -1625.66874103