Molecule SMILES: CC12CC=CCC1(C)O2
Rotational constants A, B, C (GHz): 2.34775, 1.79413, 1.18905
Dipole moment mu (Debye): 1.7491
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1114.6603
Zero-point vibrational energy (Hartree): 0.181728
Internal energy at 0 K (Hartree): -387.106497
Internal energy at 298.15 K (Hartree): -387.097578
Enthalpy at 298.15 K (Hartree): -387.096634
Free energy at 298.15 K (Hartree): -387.139527
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -2048.4817951941
Atomization energy at 298.15 K (kcal/mol): -2061.5496701191
Atomization enthalpy at 298.15 K (kcal/mol): -2073.404570147
Atomization free energy at 298.15 K (kcal/mol): -1906.5825575151