Molecule SMILES: N=C1CC2OC2CCO1
Rotational constants A, B, C (GHz): 2.71073, 1.5513, 1.08601
Dipole moment mu (Debye): 2.7427
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1096.5361
Zero-point vibrational energy (Hartree): 0.149417
Internal energy at 0 K (Hartree): -439.073715
Internal energy at 298.15 K (Hartree): -439.066034
Enthalpy at 298.15 K (Hartree): -439.065089
Free energy at 298.15 K (Hartree): -439.106121
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1742.973390963
Atomization energy at 298.15 K (kcal/mol): -1754.15120878
Atomization enthalpy at 298.15 K (kcal/mol): -1764.226493284
Atomization free energy at 298.15 K (kcal/mol): -1620.174899735