Molecule SMILES: CC1CC(C)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.44477, 1.41976, 1.03623
Dipole moment mu (Debye): 1.4862
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1267.1112
Zero-point vibrational energy (Hartree): 0.205354
Internal energy at 0 K (Hartree): -388.296346
Internal energy at 298.15 K (Hartree): -388.287046
Enthalpy at 298.15 K (Hartree): -388.286102
Free energy at 298.15 K (Hartree): -388.330781
Heat capacity at 298.15 K (cal/mol K): 36.262
Atomization energy at 0 K (kcal/mol): -2167.2711314211
Atomization energy at 298.15 K (kcal/mol): -2181.8770309051
Atomization enthalpy at 298.15 K (kcal/mol): -2194.917922943
Atomization free energy at 298.15 K (kcal/mol): -2012.8825821151