Molecule SMILES: CC1=C(CCCC1)C=O
Rotational constants A, B, C (GHz): 2.22624, 1.43501, 0.91097
Dipole moment mu (Debye): 3.7066
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1305.8421
Zero-point vibrational energy (Hartree): 0.183115
Internal energy at 0 K (Hartree): -387.137364
Internal energy at 298.15 K (Hartree): -387.128322
Enthalpy at 298.15 K (Hartree): -387.127378
Free energy at 298.15 K (Hartree): -387.171146
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -2067.8511154971
Atomization energy at 298.15 K (kcal/mol): -2080.8418068151
Atomization enthalpy at 298.15 K (kcal/mol): -2092.696706843
Atomization free energy at 298.15 K (kcal/mol): -1926.4237645861