Molecule SMILES: CCC12CC1(C)CO2
Rotational constants A, B, C (GHz): 3.44019, 1.59251, 1.35924
Dipole moment mu (Debye): 1.6975
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1023.4828
Zero-point vibrational energy (Hartree): 0.175783
Internal energy at 0 K (Hartree): -348.975645
Internal energy at 298.15 K (Hartree): -348.967041
Enthalpy at 298.15 K (Hartree): -348.966097
Free energy at 298.15 K (Hartree): -349.008523
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1870.219038474
Atomization energy at 298.15 K (kcal/mol): -1882.5953984811
Atomization enthalpy at 298.15 K (kcal/mol): -1893.857930013
Atomization free energy at 298.15 K (kcal/mol): -1737.3515378321