Molecule SMILES: COC1CC=CC(C)O1
Rotational constants A, B, C (GHz): 2.58286, 1.30473, 0.92694
Dipole moment mu (Debye): 1.399
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1314.3079
Zero-point vibrational energy (Hartree): 0.181897
Internal energy at 0 K (Hartree): -424.235025
Internal energy at 298.15 K (Hartree): -424.225779
Enthalpy at 298.15 K (Hartree): -424.224835
Free energy at 298.15 K (Hartree): -424.269028
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1992.4584191831
Atomization energy at 298.15 K (kcal/mol): -2005.3204711561
Atomization enthalpy at 298.15 K (kcal/mol): -2017.175371184
Atomization free energy at 298.15 K (kcal/mol): -1850.913724089