Molecule SMILES: N=C1OCC2CC2CO1
Rotational constants A, B, C (GHz): 3.48125, 1.39377, 1.07873
Dipole moment mu (Debye): 4.7401
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1107.1913
Zero-point vibrational energy (Hartree): 0.14984
Internal energy at 0 K (Hartree): -439.072853
Internal energy at 298.15 K (Hartree): -439.065236
Enthalpy at 298.15 K (Hartree): -439.064292
Free energy at 298.15 K (Hartree): -439.105364
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1742.4324782051
Atomization energy at 298.15 K (kcal/mol): -1753.6504565981
Atomization enthalpy at 298.15 K (kcal/mol): -1763.726368611
Atomization free energy at 298.15 K (kcal/mol): -1619.699875422