Molecule SMILES: CC(O)CC1CC=CC1
Rotational constants A, B, C (GHz): 3.88125, 0.8632, 0.73857
Dipole moment mu (Debye): 1.4017
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1587.6961
Zero-point vibrational energy (Hartree): 0.205458
Internal energy at 0 K (Hartree): -388.307651
Internal energy at 298.15 K (Hartree): -388.297913
Enthalpy at 298.15 K (Hartree): -388.296968
Free energy at 298.15 K (Hartree): -388.342781
Heat capacity at 298.15 K (cal/mol K): 36.766
Atomization energy at 0 K (kcal/mol): -2174.3651206661
Atomization energy at 298.15 K (kcal/mol): -2188.696171208
Atomization enthalpy at 298.15 K (kcal/mol): -2201.736435737
Atomization free energy at 298.15 K (kcal/mol): -2020.412690115