Molecule SMILES: CCC1=CCC(C)C1=O
Rotational constants A, B, C (GHz): 2.90413, 1.20328, 0.93078
Dipole moment mu (Debye): 3.0018
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1340.1307
Zero-point vibrational energy (Hartree): 0.182196
Internal energy at 0 K (Hartree): -387.147145
Internal energy at 298.15 K (Hartree): -387.137616
Enthalpy at 298.15 K (Hartree): -387.136672
Free energy at 298.15 K (Hartree): -387.182042
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -2073.9887810261
Atomization energy at 298.15 K (kcal/mol): -2086.6738754611
Atomization enthalpy at 298.15 K (kcal/mol): -2098.528775489
Atomization free energy at 298.15 K (kcal/mol): -1933.2611026501