Molecule SMILES: O=C1CC2C3COC3C12
Rotational constants A, B, C (GHz): 3.05693, 1.62619, 1.46465
Dipole moment mu (Debye): 4.1969
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 942.4099
Zero-point vibrational energy (Hartree): 0.136562
Internal energy at 0 K (Hartree): -421.782094
Internal energy at 298.15 K (Hartree): -421.77516
Enthalpy at 298.15 K (Hartree): -421.774216
Free energy at 298.15 K (Hartree): -421.813678
Heat capacity at 298.15 K (cal/mol K): 27.535
Atomization energy at 0 K (kcal/mol): -1708.925380132
Atomization energy at 298.15 K (kcal/mol): -1719.6840219371
Atomization enthalpy at 298.15 K (kcal/mol): -1729.166937945
Atomization free energy at 298.15 K (kcal/mol): -1592.6046643111