Molecule SMILES: CC1C2CC2C11CCO1
Rotational constants A, B, C (GHz): 2.65004, 1.5039, 1.25846
Dipole moment mu (Debye): 1.3863
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1110.1907
Zero-point vibrational energy (Hartree): 0.182761
Internal energy at 0 K (Hartree): -387.046892
Internal energy at 298.15 K (Hartree): -387.038531
Enthalpy at 298.15 K (Hartree): -387.037587
Free energy at 298.15 K (Hartree): -387.079809
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -2011.0791212491
Atomization energy at 298.15 K (kcal/mol): -2024.4971461961
Atomization enthalpy at 298.15 K (kcal/mol): -2036.352046224
Atomization free energy at 298.15 K (kcal/mol): -1869.1089750531