Molecule SMILES: CC1C2CCC2=CC1O
Rotational constants A, B, C (GHz): 2.93821, 1.40834, 1.1099
Dipole moment mu (Debye): 1.9319
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1156.6537
Zero-point vibrational energy (Hartree): 0.183612
Internal energy at 0 K (Hartree): -387.072943
Internal energy at 298.15 K (Hartree): -387.064595
Enthalpy at 298.15 K (Hartree): -387.063651
Free energy at 298.15 K (Hartree): -387.105541
Heat capacity at 298.15 K (cal/mol K): 33.528
Atomization energy at 0 K (kcal/mol): -2027.4263582081
Atomization energy at 298.15 K (kcal/mol): -2040.8525407721
Atomization enthalpy at 298.15 K (kcal/mol): -2052.7074408
Atomization free energy at 298.15 K (kcal/mol): -1885.2560366411