Molecule SMILES: N=COC1CCOC1
Rotational constants A, B, C (GHz): 4.99382, 1.19364, 1.11222
Dipole moment mu (Debye): 3.1913
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1093.1432
Zero-point vibrational energy (Hartree): 0.142827
Internal energy at 0 K (Hartree): -400.995963
Internal energy at 298.15 K (Hartree): -400.988039
Enthalpy at 298.15 K (Hartree): -400.987095
Free energy at 298.15 K (Hartree): -401.029988
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1598.031362143
Atomization energy at 298.15 K (kcal/mol): -1608.16751502
Atomization enthalpy at 298.15 K (kcal/mol): -1617.651058537
Atomization free energy at 298.15 K (kcal/mol): -1485.375926391