Molecule SMILES: CC1=CC2C(C1)C2(C)O
Rotational constants A, B, C (GHz): 3.53076, 1.117, 1.09161
Dipole moment mu (Debye): 1.3133
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1237.9152
Zero-point vibrational energy (Hartree): 0.18143
Internal energy at 0 K (Hartree): -387.097176
Internal energy at 298.15 K (Hartree): -387.088077
Enthalpy at 298.15 K (Hartree): -387.087133
Free energy at 298.15 K (Hartree): -387.130209
Heat capacity at 298.15 K (cal/mol K): 35.721
Atomization energy at 0 K (kcal/mol): -2042.6327838051
Atomization energy at 298.15 K (kcal/mol): -2055.5877071101
Atomization enthalpy at 298.15 K (kcal/mol): -2067.442607138
Atomization free energy at 298.15 K (kcal/mol): -1900.7354286531