Molecule SMILES: CC1CC=CCC(=O)C1
Rotational constants A, B, C (GHz): 2.21143, 1.50143, 0.98979
Dipole moment mu (Debye): 2.8449
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1246.51
Zero-point vibrational energy (Hartree): 0.183277
Internal energy at 0 K (Hartree): -387.126336
Internal energy at 298.15 K (Hartree): -387.117499
Enthalpy at 298.15 K (Hartree): -387.116555
Free energy at 298.15 K (Hartree): -387.159892
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -2060.930946245
Atomization energy at 298.15 K (kcal/mol): -2074.0502769081
Atomization enthalpy at 298.15 K (kcal/mol): -2085.905176936
Atomization free energy at 298.15 K (kcal/mol): -1919.3617783001