Molecule SMILES: N=C1CC2OCC2CO1
Rotational constants A, B, C (GHz): 3.62733, 1.34621, 1.06978
Dipole moment mu (Debye): 3.2702
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1108.8319
Zero-point vibrational energy (Hartree): 0.150461
Internal energy at 0 K (Hartree): -439.081779
Internal energy at 298.15 K (Hartree): -439.074433
Enthalpy at 298.15 K (Hartree): -439.073489
Free energy at 298.15 K (Hartree): -439.113927
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1748.033623539
Atomization energy at 298.15 K (kcal/mol): -1759.421656871
Atomization enthalpy at 298.15 K (kcal/mol): -1769.497568884
Atomization free energy at 298.15 K (kcal/mol): -1625.073234989