Molecule SMILES: CC1=CCC2(C)CC1O2
Rotational constants A, B, C (GHz): 3.53857, 1.349, 1.1634
Dipole moment mu (Debye): 1.5574
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1152.6019
Zero-point vibrational energy (Hartree): 0.182672
Internal energy at 0 K (Hartree): -387.09593
Internal energy at 298.15 K (Hartree): -387.087552
Enthalpy at 298.15 K (Hartree): -387.086608
Free energy at 298.15 K (Hartree): -387.128195
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -2041.8509075911
Atomization energy at 298.15 K (kcal/mol): -2055.2582648851
Atomization enthalpy at 298.15 K (kcal/mol): -2067.113164913
Atomization free energy at 298.15 K (kcal/mol): -1899.4716255271