Molecule SMILES: N=C1OC2(CC2)C2OC12
Rotational constants A, B, C (GHz): 3.05618, 1.59464, 1.21584
Dipole moment mu (Debye): 3.4479
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1017.1176
Zero-point vibrational energy (Hartree): 0.124693
Internal energy at 0 K (Hartree): -437.861072
Internal energy at 298.15 K (Hartree): -437.853917
Enthalpy at 298.15 K (Hartree): -437.852973
Free energy at 298.15 K (Hartree): -437.89268
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1609.88061459
Atomization energy at 298.15 K (kcal/mol): -1619.6113966531
Atomization enthalpy at 298.15 K (kcal/mol): -1628.501316656
Atomization free energy at 298.15 K (kcal/mol): -1499.952332952