Molecule SMILES: CC1=CC(=O)CCC=C1
Rotational constants A, B, C (GHz): 2.22142, 1.57021, 0.96022
Dipole moment mu (Debye): 3.7512
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1713
Electronic spatial extent r2 (Bohr^2): 1231.902
Zero-point vibrational energy (Hartree): 0.160124
Internal energy at 0 K (Hartree): -385.934233
Internal energy at 298.15 K (Hartree): -385.925766
Enthalpy at 298.15 K (Hartree): -385.924822
Free energy at 298.15 K (Hartree): -385.967497
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1940.7272047321
Atomization energy at 298.15 K (kcal/mol): -1952.3016082371
Atomization enthalpy at 298.15 K (kcal/mol): -1962.970516255
Atomization free energy at 298.15 K (kcal/mol): -1812.345765931