Molecule SMILES: CC1C2CC(O)C1CO2
Rotational constants A, B, C (GHz): 2.32651, 1.71037, 1.43718
Dipole moment mu (Debye): 1.2423
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1029.8608
Zero-point vibrational energy (Hartree): 0.184699
Internal energy at 0 K (Hartree): -424.23626
Internal energy at 298.15 K (Hartree): -424.228232
Enthalpy at 298.15 K (Hartree): -424.227288
Free energy at 298.15 K (Hartree): -424.268206
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1993.2333927981
Atomization energy at 298.15 K (kcal/mol): -2006.8597507331
Atomization enthalpy at 298.15 K (kcal/mol): -2018.714650761
Atomization free energy at 298.15 K (kcal/mol): -1850.3979116911