Molecule SMILES: CC1=CCCC=CC1=O
Rotational constants A, B, C (GHz): 2.48885, 1.547, 1.00618
Dipole moment mu (Debye): 3.6929
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1194.8078
Zero-point vibrational energy (Hartree): 0.160247
Internal energy at 0 K (Hartree): -385.929257
Internal energy at 298.15 K (Hartree): -385.920752
Enthalpy at 298.15 K (Hartree): -385.919808
Free energy at 298.15 K (Hartree): -385.962692
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1937.6047199481
Atomization energy at 298.15 K (kcal/mol): -1949.1552781111
Atomization enthalpy at 298.15 K (kcal/mol): -1959.824186129
Atomization free energy at 298.15 K (kcal/mol): -1809.3305851861