Molecule SMILES: CCc1ccc([nH]1)OC
Rotational constants A, B, C (GHz): 4.39146, 0.88213, 0.77578
Dipole moment mu (Debye): 1.0333
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1532.8548
Zero-point vibrational energy (Hartree): 0.17094
Internal energy at 0 K (Hartree): -403.182736
Internal energy at 298.15 K (Hartree): -403.173146
Enthalpy at 298.15 K (Hartree): -403.172202
Free energy at 298.15 K (Hartree): -403.217685
Heat capacity at 298.15 K (cal/mol K): 34.956
Atomization energy at 0 K (kcal/mol): -1947.718282501
Atomization energy at 298.15 K (kcal/mol): -1959.475918634
Atomization enthalpy at 298.15 K (kcal/mol): -1970.737822657
Atomization free energy at 298.15 K (kcal/mol): -1813.4006085601