Molecule SMILES: CC1CC=CC1(O)CO
Rotational constants A, B, C (GHz): 2.39868, 1.42105, 1.10587
Dipole moment mu (Debye): 2.2163
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1190.3046
Zero-point vibrational energy (Hartree): 0.181682
Internal energy at 0 K (Hartree): -424.236023
Internal energy at 298.15 K (Hartree): -424.226515
Enthalpy at 298.15 K (Hartree): -424.225571
Free energy at 298.15 K (Hartree): -424.269906
Heat capacity at 298.15 K (cal/mol K): 36.461
Atomization energy at 0 K (kcal/mol): -1993.0846731651
Atomization energy at 298.15 K (kcal/mol): -2005.7823177801
Atomization enthalpy at 298.15 K (kcal/mol): -2017.637217808
Atomization free energy at 298.15 K (kcal/mol): -1851.4646769911