Molecule SMILES: COC1C2C3OC3C12O
Rotational constants A, B, C (GHz): 2.52842, 1.61367, 1.22058
Dipole moment mu (Debye): 1.1995
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1052.5008
Zero-point vibrational energy (Hartree): 0.132741
Internal energy at 0 K (Hartree): -458.846051
Internal energy at 298.15 K (Hartree): -458.837478
Enthalpy at 298.15 K (Hartree): -458.836533
Free energy at 298.15 K (Hartree): -458.879534
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1612.3831204821
Atomization energy at 298.15 K (kcal/mol): -1622.112647527
Atomization enthalpy at 298.15 K (kcal/mol): -1631.594936026
Atomization free energy at 298.15 K (kcal/mol): -1496.99802058