Molecule SMILES: CC1=CCCC1CC=O
Rotational constants A, B, C (GHz): 2.64017, 1.09057, 0.8437
Dipole moment mu (Debye): 2.7847
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1405.3354
Zero-point vibrational energy (Hartree): 0.181629
Internal energy at 0 K (Hartree): -387.123073
Internal energy at 298.15 K (Hartree): -387.113532
Enthalpy at 298.15 K (Hartree): -387.112588
Free energy at 298.15 K (Hartree): -387.158475
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -2058.883384378
Atomization energy at 298.15 K (kcal/mol): -2071.5609487051
Atomization enthalpy at 298.15 K (kcal/mol): -2083.415848733
Atomization free energy at 298.15 K (kcal/mol): -1918.4725980471