Molecule SMILES: CCC1C(=O)CC=C1C
Rotational constants A, B, C (GHz): 2.04709, 1.55565, 0.95007
Dipole moment mu (Debye): 2.6664
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1291.1499
Zero-point vibrational energy (Hartree): 0.18132
Internal energy at 0 K (Hartree): -387.138012
Internal energy at 298.15 K (Hartree): -387.128459
Enthalpy at 298.15 K (Hartree): -387.127515
Free energy at 298.15 K (Hartree): -387.172797
Heat capacity at 298.15 K (cal/mol K): 35.409
Atomization energy at 0 K (kcal/mol): -2068.2577413291
Atomization energy at 298.15 K (kcal/mol): -2080.9277755481
Atomization enthalpy at 298.15 K (kcal/mol): -2092.782675576
Atomization free energy at 298.15 K (kcal/mol): -1927.459781945