Molecule SMILES: CC(C)Cc1ccco1
Rotational constants A, B, C (GHz): 3.98993, 0.93017, 0.82385
Dipole moment mu (Debye): 0.4952
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1467.9129
Zero-point vibrational energy (Hartree): 0.182457
Internal energy at 0 K (Hartree): -387.133269
Internal energy at 298.15 K (Hartree): -387.124033
Enthalpy at 298.15 K (Hartree): -387.123089
Free energy at 298.15 K (Hartree): -387.168149
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -2065.281466142
Atomization energy at 298.15 K (kcal/mol): -2078.1504207141
Atomization enthalpy at 298.15 K (kcal/mol): -2090.005320742
Atomization free energy at 298.15 K (kcal/mol): -1924.5431201131