Molecule SMILES: CCC(C)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.66689, 0.93045, 0.91085
Dipole moment mu (Debye): 0.4187
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1424.6431
Zero-point vibrational energy (Hartree): 0.182481
Internal energy at 0 K (Hartree): -387.132109
Internal energy at 298.15 K (Hartree): -387.122756
Enthalpy at 298.15 K (Hartree): -387.121812
Free energy at 298.15 K (Hartree): -387.166893
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -2064.5535557021
Atomization energy at 298.15 K (kcal/mol): -2077.3490917211
Atomization enthalpy at 298.15 K (kcal/mol): -2089.203991749
Atomization free energy at 298.15 K (kcal/mol): -1923.7549688091