Molecule SMILES: N=C1OCC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.91363, 1.71914, 1.36411
Dipole moment mu (Debye): 4.411
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 975.9657
Zero-point vibrational energy (Hartree): 0.150027
Internal energy at 0 K (Hartree): -439.078438
Internal energy at 298.15 K (Hartree): -439.071252
Enthalpy at 298.15 K (Hartree): -439.070308
Free energy at 298.15 K (Hartree): -439.110188
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1745.9371159701
Atomization energy at 298.15 K (kcal/mol): -1757.425550742
Atomization enthalpy at 298.15 K (kcal/mol): -1767.501462755
Atomization free energy at 298.15 K (kcal/mol): -1622.726978838