Molecule SMILES: CCC1=CC(C)CC1=O
Rotational constants A, B, C (GHz): 2.8924, 1.13248, 0.89024
Dipole moment mu (Debye): 3.168
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1389.6837
Zero-point vibrational energy (Hartree): 0.182035
Internal energy at 0 K (Hartree): -387.146622
Internal energy at 298.15 K (Hartree): -387.137075
Enthalpy at 298.15 K (Hartree): -387.136131
Free energy at 298.15 K (Hartree): -387.181591
Heat capacity at 298.15 K (cal/mol K): 35.112
Atomization energy at 0 K (kcal/mol): -2073.660593819
Atomization energy at 298.15 K (kcal/mol): -2086.3343930921
Atomization enthalpy at 298.15 K (kcal/mol): -2098.18929312
Atomization free energy at 298.15 K (kcal/mol): -1932.9780960911