Molecule SMILES: CCC1=CC(=O)C(C)C1
Rotational constants A, B, C (GHz): 3.15839, 1.01457, 0.83424
Dipole moment mu (Debye): 4.053
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1453.3604
Zero-point vibrational energy (Hartree): 0.182153
Internal energy at 0 K (Hartree): -387.147017
Internal energy at 298.15 K (Hartree): -387.137468
Enthalpy at 298.15 K (Hartree): -387.136524
Free energy at 298.15 K (Hartree): -387.182161
Heat capacity at 298.15 K (cal/mol K): 34.995
Atomization energy at 0 K (kcal/mol): -2073.9084598741
Atomization energy at 298.15 K (kcal/mol): -2086.5810041291
Atomization enthalpy at 298.15 K (kcal/mol): -2098.435904157
Atomization free energy at 298.15 K (kcal/mol): -1933.3357762211