Molecule SMILES: N=C1OCC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.33058, 0.9507, 0.85664
Dipole moment mu (Debye): 3.2209
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1306.4001
Zero-point vibrational energy (Hartree): 0.125091
Internal energy at 0 K (Hartree): -437.883383
Internal energy at 298.15 K (Hartree): -437.875694
Enthalpy at 298.15 K (Hartree): -437.87475
Free energy at 298.15 K (Hartree): -437.916284
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1623.880967889
Atomization energy at 298.15 K (kcal/mol): -1633.276660146
Atomization enthalpy at 298.15 K (kcal/mol): -1642.166580149
Atomization free energy at 298.15 K (kcal/mol): -1514.764055388