Molecule SMILES: CC1C2C3COC3C12C
Rotational constants A, B, C (GHz): 2.36562, 1.7068, 1.38038
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1064.8663
Zero-point vibrational energy (Hartree): 0.182719
Internal energy at 0 K (Hartree): -387.027778
Internal energy at 298.15 K (Hartree): -387.019399
Enthalpy at 298.15 K (Hartree): -387.018455
Free energy at 298.15 K (Hartree): -387.060141
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1999.0849142231
Atomization energy at 298.15 K (kcal/mol): -2012.4916440081
Atomization enthalpy at 298.15 K (kcal/mol): -2024.346544036
Atomization free energy at 298.15 K (kcal/mol): -1856.767128041