Molecule SMILES: COC12CC1C=CC2=O
Rotational constants A, B, C (GHz): 2.70483, 1.70649, 1.20092
Dipole moment mu (Debye): 3.004
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1037.1201
Zero-point vibrational energy (Hartree): 0.135631
Internal energy at 0 K (Hartree): -421.827168
Internal energy at 298.15 K (Hartree): -421.819141
Enthalpy at 298.15 K (Hartree): -421.818197
Free energy at 298.15 K (Hartree): -421.859609
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1737.209720798
Atomization energy at 298.15 K (kcal/mol): -1747.282495266
Atomization enthalpy at 298.15 K (kcal/mol): -1756.765411274
Atomization free energy at 298.15 K (kcal/mol): -1621.4267801901