Molecule SMILES: N=C1OCC=C1C1CO1
Rotational constants A, B, C (GHz): 3.21411, 1.2653, 0.96932
Dipole moment mu (Debye): 2.3553
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1180.6909
Zero-point vibrational energy (Hartree): 0.125091
Internal energy at 0 K (Hartree): -437.883999
Internal energy at 298.15 K (Hartree): -437.876327
Enthalpy at 298.15 K (Hartree): -437.875383
Free energy at 298.15 K (Hartree): -437.916811
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1624.2675134331
Atomization energy at 298.15 K (kcal/mol): -1633.673873343
Atomization enthalpy at 298.15 K (kcal/mol): -1642.563793346
Atomization free energy at 298.15 K (kcal/mol): -1515.094752631