Molecule SMILES: CC1C=CC(CO)C1C
Rotational constants A, B, C (GHz): 3.19901, 1.06731, 0.88323
Dipole moment mu (Debye): 1.2945
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1396.0214
Zero-point vibrational energy (Hartree): 0.205691
Internal energy at 0 K (Hartree): -388.299397
Internal energy at 298.15 K (Hartree): -388.289715
Enthalpy at 298.15 K (Hartree): -388.288771
Free energy at 298.15 K (Hartree): -388.333474
Heat capacity at 298.15 K (cal/mol K): 37.318
Atomization energy at 0 K (kcal/mol): -2169.1856613801
Atomization energy at 298.15 K (kcal/mol): -2183.5518524261
Atomization enthalpy at 298.15 K (kcal/mol): -2196.592744464
Atomization free energy at 298.15 K (kcal/mol): -2014.5724638521