Molecule SMILES: CC1CCCC(=O)C=C1
Rotational constants A, B, C (GHz): 2.88809, 1.18972, 0.89342
Dipole moment mu (Debye): 3.7583
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1335.4158
Zero-point vibrational energy (Hartree): 0.183792
Internal energy at 0 K (Hartree): -387.129257
Internal energy at 298.15 K (Hartree): -387.120464
Enthalpy at 298.15 K (Hartree): -387.119519
Free energy at 298.15 K (Hartree): -387.163316
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -2062.7639000341
Atomization energy at 298.15 K (kcal/mol): -2075.9108410931
Atomization enthalpy at 298.15 K (kcal/mol): -2087.765113612
Atomization free energy at 298.15 K (kcal/mol): -1921.5103691161