Molecule SMILES: CC1C2OC2C11CC1O
Rotational constants A, B, C (GHz): 2.71348, 1.40863, 1.18948
Dipole moment mu (Debye): 2.037
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1108.5897
Zero-point vibrational energy (Hartree): 0.15759
Internal energy at 0 K (Hartree): -422.962959
Internal energy at 298.15 K (Hartree): -422.95439
Enthalpy at 298.15 K (Hartree): -422.953446
Free energy at 298.15 K (Hartree): -422.995846
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1822.0771755031
Atomization energy at 298.15 K (kcal/mol): -1833.586945581
Atomization enthalpy at 298.15 K (kcal/mol): -1844.255853599
Atomization free energy at 298.15 K (kcal/mol): -1693.203142137