Molecule SMILES: Cc1cocc1C(C)C
Rotational constants A, B, C (GHz): 2.39255, 1.34301, 0.9753
Dipole moment mu (Debye): 1.0531
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1293.3165
Zero-point vibrational energy (Hartree): 0.181863
Internal energy at 0 K (Hartree): -387.133561
Internal energy at 298.15 K (Hartree): -387.123988
Enthalpy at 298.15 K (Hartree): -387.123043
Free energy at 298.15 K (Hartree): -387.168093
Heat capacity at 298.15 K (cal/mol K): 35.653
Atomization energy at 0 K (kcal/mol): -2065.46469877
Atomization energy at 298.15 K (kcal/mol): -2078.1221828091
Atomization enthalpy at 298.15 K (kcal/mol): -2089.976455328
Atomization free energy at 298.15 K (kcal/mol): -1924.5079796091