Molecule SMILES: CCCC1CC(=O)C1C
Rotational constants A, B, C (GHz): 2.79291, 0.87135, 0.76895
Dipole moment mu (Debye): 2.852
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1614.2468
Zero-point vibrational energy (Hartree): 0.203867
Internal energy at 0 K (Hartree): -388.313174
Internal energy at 298.15 K (Hartree): -388.30285
Enthalpy at 298.15 K (Hartree): -388.301906
Free energy at 298.15 K (Hartree): -388.349063
Heat capacity at 298.15 K (cal/mol K): 37.734
Atomization energy at 0 K (kcal/mol): -2177.8308528731
Atomization energy at 298.15 K (kcal/mol): -2191.7941831411
Atomization enthalpy at 298.15 K (kcal/mol): -2204.835075179
Atomization free energy at 298.15 K (kcal/mol): -2024.3547016531