Molecule SMILES: O=C1COC2C3CC3C12
Rotational constants A, B, C (GHz): 2.81957, 1.7683, 1.37582
Dipole moment mu (Debye): 2.1992
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 953.6051
Zero-point vibrational energy (Hartree): 0.136863
Internal energy at 0 K (Hartree): -421.806658
Internal energy at 298.15 K (Hartree): -421.799519
Enthalpy at 298.15 K (Hartree): -421.798575
Free energy at 298.15 K (Hartree): -421.838764
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1724.3395112081
Atomization energy at 298.15 K (kcal/mol): -1734.969513668
Atomization enthalpy at 298.15 K (kcal/mol): -1744.452429676
Atomization free energy at 298.15 K (kcal/mol): -1608.346355085