Molecule SMILES: CC1=CCC23CC12OC3
Rotational constants A, B, C (GHz): 2.63127, 1.77618, 1.39783
Dipole moment mu (Debye): 1.6206
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1007.2473
Zero-point vibrational energy (Hartree): 0.159907
Internal energy at 0 K (Hartree): -385.845672
Internal energy at 298.15 K (Hartree): -385.838027
Enthalpy at 298.15 K (Hartree): -385.837083
Free energy at 298.15 K (Hartree): -385.877331
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1885.154380183
Atomization energy at 298.15 K (kcal/mol): -1897.2445960861
Atomization enthalpy at 298.15 K (kcal/mol): -1907.913504104
Atomization free energy at 298.15 K (kcal/mol): -1755.7657894371