Molecule SMILES: OC1CC1C1=CC=CO1
Rotational constants A, B, C (GHz): 3.7835, 1.20645, 1.05495
Dipole moment mu (Debye): 1.7125
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1152.1522
Zero-point vibrational energy (Hartree): 0.136777
Internal energy at 0 K (Hartree): -421.834772
Internal energy at 298.15 K (Hartree): -421.827061
Enthalpy at 298.15 K (Hartree): -421.826117
Free energy at 298.15 K (Hartree): -421.867271
Heat capacity at 298.15 K (cal/mol K): 30.007
Atomization energy at 0 K (kcal/mol): -1741.9812992341
Atomization energy at 298.15 K (kcal/mol): -1752.2523665461
Atomization enthalpy at 298.15 K (kcal/mol): -1761.735282554
Atomization free energy at 298.15 K (kcal/mol): -1626.234754148