Molecule SMILES: CC1(C)CC2CC1CO2
Rotational constants A, B, C (GHz): 2.62544, 1.59319, 1.44805
Dipole moment mu (Debye): 1.5731
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1060.5944
Zero-point vibrational energy (Hartree): 0.208067
Internal energy at 0 K (Hartree): -388.310165
Internal energy at 298.15 K (Hartree): -388.302074
Enthalpy at 298.15 K (Hartree): -388.30113
Free energy at 298.15 K (Hartree): -388.342031
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -2175.942678292
Atomization energy at 298.15 K (kcal/mol): -2191.3072361571
Atomization enthalpy at 298.15 K (kcal/mol): -2204.348128195
Atomization free energy at 298.15 K (kcal/mol): -2019.9420583651