Molecule SMILES: N=C1OCC2CCC2O1
Rotational constants A, B, C (GHz): 3.05311, 1.57815, 1.32926
Dipole moment mu (Debye): 4.365
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1005.0875
Zero-point vibrational energy (Hartree): 0.150069
Internal energy at 0 K (Hartree): -439.091526
Internal energy at 298.15 K (Hartree): -439.084164
Enthalpy at 298.15 K (Hartree): -439.083219
Free energy at 298.15 K (Hartree): -439.123846
Heat capacity at 298.15 K (cal/mol K): 28.676
Atomization energy at 0 K (kcal/mol): -1754.149953762
Atomization energy at 298.15 K (kcal/mol): -1765.5279469501
Atomization enthalpy at 298.15 K (kcal/mol): -1775.603231454
Atomization free energy at 298.15 K (kcal/mol): -1631.2974967601