Molecule SMILES: CC1CC=CC1CO
Rotational constants A, B, C (GHz): 2.82018, 1.77978, 1.21883
Dipole moment mu (Debye): 1.4045
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1038.1062
Zero-point vibrational energy (Hartree): 0.177626
Internal energy at 0 K (Hartree): -349.012323
Internal energy at 298.15 K (Hartree): -349.003907
Enthalpy at 298.15 K (Hartree): -349.002963
Free energy at 298.15 K (Hartree): -349.045049
Heat capacity at 298.15 K (cal/mol K): 31.793
Atomization energy at 0 K (kcal/mol): -1893.234813576
Atomization energy at 298.15 K (kcal/mol): -1905.7291452751
Atomization enthalpy at 298.15 K (kcal/mol): -1916.991676807
Atomization free energy at 298.15 K (kcal/mol): -1760.2719315661