Molecule SMILES: CC12CC3(C)C1C(O)C23
Rotational constants A, B, C (GHz): 2.34493, 1.74314, 1.16065
Dipole moment mu (Debye): 1.6872
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1127.0184
Zero-point vibrational energy (Hartree): 0.180986
Internal energy at 0 K (Hartree): -387.025974
Internal energy at 298.15 K (Hartree): -387.016989
Enthalpy at 298.15 K (Hartree): -387.016045
Free energy at 298.15 K (Hartree): -387.058944
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1997.9528879871
Atomization energy at 298.15 K (kcal/mol): -2010.9793473181
Atomization enthalpy at 298.15 K (kcal/mol): -2022.834247346
Atomization free energy at 298.15 K (kcal/mol): -1856.0159997681