Molecule SMILES: CC1(C)C2CCC(O)C12
Rotational constants A, B, C (GHz): 2.31319, 1.47264, 1.22979
Dipole moment mu (Debye): 1.4054
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1174.4164
Zero-point vibrational energy (Hartree): 0.20607
Internal energy at 0 K (Hartree): -388.293827
Internal energy at 298.15 K (Hartree): -388.284366
Enthalpy at 298.15 K (Hartree): -388.283422
Free energy at 298.15 K (Hartree): -388.327477
Heat capacity at 298.15 K (cal/mol K): 36.782
Atomization energy at 0 K (kcal/mol): -2165.6904362501
Atomization energy at 298.15 K (kcal/mol): -2180.1953067851
Atomization enthalpy at 298.15 K (kcal/mol): -2193.236198823
Atomization free energy at 298.15 K (kcal/mol): -2010.8092923791