Molecule SMILES: CCC1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.64904, 1.75782, 1.21687
Dipole moment mu (Debye): 2.7292
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1069.1377
Zero-point vibrational energy (Hartree): 0.175478
Internal energy at 0 K (Hartree): -349.025071
Internal energy at 298.15 K (Hartree): -349.016124
Enthalpy at 298.15 K (Hartree): -349.015179
Free energy at 298.15 K (Hartree): -349.058762
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1901.2342983081
Atomization energy at 298.15 K (kcal/mol): -1913.3954227281
Atomization enthalpy at 298.15 K (kcal/mol): -1924.657326751
Atomization free energy at 298.15 K (kcal/mol): -1768.8769624831