Molecule SMILES: CC12CCC(CC1)CO2
Rotational constants A, B, C (GHz): 2.47274, 1.61923, 1.59781
Dipole moment mu (Debye): 1.4152
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1040.521
Zero-point vibrational energy (Hartree): 0.208788
Internal energy at 0 K (Hartree): -388.324047
Internal energy at 298.15 K (Hartree): -388.315822
Enthalpy at 298.15 K (Hartree): -388.314878
Free energy at 298.15 K (Hartree): -388.357002
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -2184.6537582301
Atomization energy at 298.15 K (kcal/mol): -2199.9342298891
Atomization enthalpy at 298.15 K (kcal/mol): -2212.975121927
Atomization free energy at 298.15 K (kcal/mol): -2029.3364956041