Molecule SMILES: CCc1ccc(=O)oc1
Rotational constants A, B, C (GHz): 4.53105, 0.98558, 0.86195
Dipole moment mu (Debye): 4.8929
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1340.4964
Zero-point vibrational energy (Hartree): 0.136456
Internal energy at 0 K (Hartree): -421.893993
Internal energy at 298.15 K (Hartree): -421.885826
Enthalpy at 298.15 K (Hartree): -421.884882
Free energy at 298.15 K (Hartree): -421.927239
Heat capacity at 298.15 K (cal/mol K): 30.412
Atomization energy at 0 K (kcal/mol): -1779.1430097231
Atomization energy at 298.15 K (kcal/mol): -1789.127932931
Atomization enthalpy at 298.15 K (kcal/mol): -1798.6108489391
Atomization free energy at 298.15 K (kcal/mol): -1663.86521386