Molecule SMILES: CC1=CCCCC1C=O
Rotational constants A, B, C (GHz): 2.44974, 1.33676, 0.9297
Dipole moment mu (Debye): 2.7802
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1292.9553
Zero-point vibrational energy (Hartree): 0.182639
Internal energy at 0 K (Hartree): -387.127499
Internal energy at 298.15 K (Hartree): -387.118398
Enthalpy at 298.15 K (Hartree): -387.117454
Free energy at 298.15 K (Hartree): -387.161739
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -2061.6607392121
Atomization energy at 298.15 K (kcal/mol): -2074.6144074991
Atomization enthalpy at 298.15 K (kcal/mol): -2086.469307527
Atomization free energy at 298.15 K (kcal/mol): -1920.5207874231