Molecule SMILES: N=C1OC2CC1OCC2
Rotational constants A, B, C (GHz): 2.58181, 1.8157, 1.60355
Dipole moment mu (Debye): 3.3418
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 927.268
Zero-point vibrational energy (Hartree): 0.151553
Internal energy at 0 K (Hartree): -439.108353
Internal energy at 298.15 K (Hartree): -439.10157
Enthalpy at 298.15 K (Hartree): -439.100625
Free energy at 298.15 K (Hartree): -439.139315
Heat capacity at 298.15 K (cal/mol K): 27.816
Atomization energy at 0 K (kcal/mol): -1764.7090477051
Atomization energy at 298.15 K (kcal/mol): -1776.450368604
Atomization enthalpy at 298.15 K (kcal/mol): -1786.525653108
Atomization free energy at 298.15 K (kcal/mol): -1641.004433481