Molecule SMILES: CC1C=C(C)CCC1=O
Rotational constants A, B, C (GHz): 2.58987, 1.29741, 0.97327
Dipole moment mu (Debye): 2.8808
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1287.829
Zero-point vibrational energy (Hartree): 0.182319
Internal energy at 0 K (Hartree): -387.139647
Internal energy at 298.15 K (Hartree): -387.13039
Enthalpy at 298.15 K (Hartree): -387.129445
Free energy at 298.15 K (Hartree): -387.173742
Heat capacity at 298.15 K (cal/mol K): 34.889
Atomization energy at 0 K (kcal/mol): -2069.2837185441
Atomization energy at 298.15 K (kcal/mol): -2082.1394954271
Atomization enthalpy at 298.15 K (kcal/mol): -2093.993767946
Atomization free energy at 298.15 K (kcal/mol): -1928.0527779501