Molecule SMILES: CC1=CC(=O)CCC1
Rotational constants A, B, C (GHz): 3.24665, 1.76247, 1.19533
Dipole moment mu (Debye): 4.0592
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1014.615
Zero-point vibrational energy (Hartree): 0.154718
Internal energy at 0 K (Hartree): -347.858383
Internal energy at 298.15 K (Hartree): -347.850723
Enthalpy at 298.15 K (Hartree): -347.849779
Free energy at 298.15 K (Hartree): -347.890267
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1796.97869803
Atomization energy at 298.15 K (kcal/mol): -1808.1703210451
Atomization enthalpy at 298.15 K (kcal/mol): -1818.246860567
Atomization free energy at 298.15 K (kcal/mol): -1676.858415214