Molecule SMILES: N=COC1C2COC12
Rotational constants A, B, C (GHz): 4.6777, 1.50534, 1.39418
Dipole moment mu (Debye): 3.5416
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 909.4255
Zero-point vibrational energy (Hartree): 0.118827
Internal energy at 0 K (Hartree): -399.735822
Internal energy at 298.15 K (Hartree): -399.728736
Enthalpy at 298.15 K (Hartree): -399.727792
Free energy at 298.15 K (Hartree): -399.767751
Heat capacity at 298.15 K (cal/mol K): 25.747
Atomization energy at 0 K (kcal/mol): -1435.133163288
Atomization energy at 298.15 K (kcal/mol): -1444.018063219
Atomization enthalpy at 298.15 K (kcal/mol): -1452.315614726
Atomization free energy at 298.15 K (kcal/mol): -1334.533430444