Molecule SMILES: CCC1=CC2CC1(C)O2
Rotational constants A, B, C (GHz): 2.69174, 1.43847, 1.16456
Dipole moment mu (Debye): 1.8013
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1165.2198
Zero-point vibrational energy (Hartree): 0.181815
Internal energy at 0 K (Hartree): -387.058185
Internal energy at 298.15 K (Hartree): -387.049366
Enthalpy at 298.15 K (Hartree): -387.048422
Free energy at 298.15 K (Hartree): -387.091585
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -2018.165580386
Atomization energy at 298.15 K (kcal/mol): -2031.2962062111
Atomization enthalpy at 298.15 K (kcal/mol): -2043.151106239
Atomization free energy at 298.15 K (kcal/mol): -1876.4985210371