Molecule SMILES: CC1C=CC(O)C1CO
Rotational constants A, B, C (GHz): 2.20679, 1.49512, 1.06488
Dipole moment mu (Debye): 2.9746
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1197.6966
Zero-point vibrational energy (Hartree): 0.183346
Internal energy at 0 K (Hartree): -424.231015
Internal energy at 298.15 K (Hartree): -424.221884
Enthalpy at 298.15 K (Hartree): -424.22094
Free energy at 298.15 K (Hartree): -424.264786
Heat capacity at 298.15 K (cal/mol K): 35.284
Atomization energy at 0 K (kcal/mol): -1989.9421080931
Atomization energy at 298.15 K (kcal/mol): -2002.8763236011
Atomization enthalpy at 298.15 K (kcal/mol): -2014.731223629
Atomization free energy at 298.15 K (kcal/mol): -1848.2518309111