Molecule SMILES: CCC1CC(C)=CC1=O
Rotational constants A, B, C (GHz): 3.15695, 1.09147, 0.8552
Dipole moment mu (Debye): 3.937
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1411.513
Zero-point vibrational energy (Hartree): 0.181892
Internal energy at 0 K (Hartree): -387.147891
Internal energy at 298.15 K (Hartree): -387.138349
Enthalpy at 298.15 K (Hartree): -387.137405
Free energy at 298.15 K (Hartree): -387.182848
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -2074.4569027401
Atomization energy at 298.15 K (kcal/mol): -2087.1338395581
Atomization enthalpy at 298.15 K (kcal/mol): -2098.988739586
Atomization free energy at 298.15 K (kcal/mol): -1933.7668749041