Molecule SMILES: CC12CC3CC1C2(C)O3
Rotational constants A, B, C (GHz): 2.33607, 1.96105, 1.50422
Dipole moment mu (Debye): 1.3433
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1002.9943
Zero-point vibrational energy (Hartree): 0.183999
Internal energy at 0 K (Hartree): -387.107831
Internal energy at 298.15 K (Hartree): -387.099945
Enthalpy at 298.15 K (Hartree): -387.099
Free energy at 298.15 K (Hartree): -387.139522
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -2049.3188922
Atomization energy at 298.15 K (kcal/mol): -2063.0349839221
Atomization enthalpy at 298.15 K (kcal/mol): -2074.889256441
Atomization free energy at 298.15 K (kcal/mol): -1906.5794199701