Molecule SMILES: O=C1OC2C3COC3C12
Rotational constants A, B, C (GHz): 3.14953, 1.72088, 1.55777
Dipole moment mu (Debye): 4.9539
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 878.1157
Zero-point vibrational energy (Hartree): 0.113981
Internal energy at 0 K (Hartree): -457.735233
Internal energy at 298.15 K (Hartree): -457.7288
Enthalpy at 298.15 K (Hartree): -457.727856
Free energy at 298.15 K (Hartree): -457.766214
Heat capacity at 298.15 K (cal/mol K): 25.214
Atomization energy at 0 K (kcal/mol): -1543.1864480341
Atomization energy at 298.15 K (kcal/mol): -1552.481738851
Atomization enthalpy at 298.15 K (kcal/mol): -1560.778662849
Atomization free energy at 298.15 K (kcal/mol): -1439.6022823861