Molecule SMILES: CC1=CC=CCCC1=O
Rotational constants A, B, C (GHz): 2.50775, 1.56029, 1.00799
Dipole moment mu (Debye): 2.961
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0662
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1185.8649
Zero-point vibrational energy (Hartree): 0.16024
Internal energy at 0 K (Hartree): -385.934143
Internal energy at 298.15 K (Hartree): -385.925687
Enthalpy at 298.15 K (Hartree): -385.924743
Free energy at 298.15 K (Hartree): -385.967428
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1940.6707289221
Atomization energy at 298.15 K (kcal/mol): -1952.2520350261
Atomization enthalpy at 298.15 K (kcal/mol): -1962.920943044
Atomization free energy at 298.15 K (kcal/mol): -1812.3024678101