Molecule SMILES: COC1CC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.53629, 1.48866, 1.15212
Dipole moment mu (Debye): 0.9056
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1187.6711
Zero-point vibrational energy (Hartree): 0.206578
Internal energy at 0 K (Hartree): -388.281721
Internal energy at 298.15 K (Hartree): -388.272889
Enthalpy at 298.15 K (Hartree): -388.271945
Free energy at 298.15 K (Hartree): -388.3148
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -2158.0938122961
Atomization energy at 298.15 K (kcal/mol): -2172.9933859921
Atomization enthalpy at 298.15 K (kcal/mol): -2186.03427803
Atomization free energy at 298.15 K (kcal/mol): -2002.8543607861