Molecule SMILES: CCC12CC(C)C1CO2
Rotational constants A, B, C (GHz): 3.05748, 1.20621, 1.03809
Dipole moment mu (Debye): 1.6468
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1292.1005
Zero-point vibrational energy (Hartree): 0.205115
Internal energy at 0 K (Hartree): -388.271124
Internal energy at 298.15 K (Hartree): -388.261675
Enthalpy at 298.15 K (Hartree): -388.260731
Free energy at 298.15 K (Hartree): -388.305502
Heat capacity at 298.15 K (cal/mol K): 35.928
Atomization energy at 0 K (kcal/mol): -2151.4440994231
Atomization energy at 298.15 K (kcal/mol): -2165.9565000661
Atomization enthalpy at 298.15 K (kcal/mol): -2178.997392104
Atomization free energy at 298.15 K (kcal/mol): -1997.0197821041