Molecule SMILES: CC1C=CCC=CC1=O
Rotational constants A, B, C (GHz): 2.21469, 1.62201, 1.19998
Dipole moment mu (Debye): 3.5958
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1113.69
Zero-point vibrational energy (Hartree): 0.15992
Internal energy at 0 K (Hartree): -385.919096
Internal energy at 298.15 K (Hartree): -385.910497
Enthalpy at 298.15 K (Hartree): -385.909553
Free energy at 298.15 K (Hartree): -385.952946
Heat capacity at 298.15 K (cal/mol K): 32.203
Atomization energy at 0 K (kcal/mol): -1931.2286009991
Atomization energy at 298.15 K (kcal/mol): -1942.7201733161
Atomization enthalpy at 298.15 K (kcal/mol): -1953.389081334
Atomization free energy at 298.15 K (kcal/mol): -1803.2148824721