Molecule SMILES: N=COC1COCOC1
Rotational constants A, B, C (GHz): 4.50032, 0.8781, 0.7761
Dipole moment mu (Debye): 1.6148
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1436.1759
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -476.211506
Internal energy at 298.15 K (Hartree): -476.203068
Enthalpy at 298.15 K (Hartree): -476.202124
Free energy at 298.15 K (Hartree): -476.24654
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1692.762630819
Atomization energy at 298.15 K (kcal/mol): -1703.464796814
Atomization enthalpy at 298.15 K (kcal/mol): -1713.5407088271
Atomization free energy at 298.15 K (kcal/mol): -1571.357209571