Molecule SMILES: CCC12CC1(C)CCO2
Rotational constants A, B, C (GHz): 2.3542, 1.48874, 1.10378
Dipole moment mu (Debye): 1.2953
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1230.2335
Zero-point vibrational energy (Hartree): 0.205625
Internal energy at 0 K (Hartree): -388.296383
Internal energy at 298.15 K (Hartree): -388.287028
Enthalpy at 298.15 K (Hartree): -388.286084
Free energy at 298.15 K (Hartree): -388.330012
Heat capacity at 298.15 K (cal/mol K): 36.314
Atomization energy at 0 K (kcal/mol): -2167.2943492541
Atomization energy at 298.15 K (kcal/mol): -2181.8657357431
Atomization enthalpy at 298.15 K (kcal/mol): -2194.906627781
Atomization free energy at 298.15 K (kcal/mol): -2012.4000276941