Molecule SMILES: CC1C=C(C)C(C)C1=O
Rotational constants A, B, C (GHz): 2.24982, 1.49033, 1.00447
Dipole moment mu (Debye): 2.6045
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1260.0673
Zero-point vibrational energy (Hartree): 0.180785
Internal energy at 0 K (Hartree): -387.141036
Internal energy at 298.15 K (Hartree): -387.131258
Enthalpy at 298.15 K (Hartree): -387.130314
Free energy at 298.15 K (Hartree): -387.175671
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -2070.155328545
Atomization energy at 298.15 K (kcal/mol): -2082.6841732391
Atomization enthalpy at 298.15 K (kcal/mol): -2094.539073267
Atomization free energy at 298.15 K (kcal/mol): -1929.2632428111