Molecule SMILES: CCC1CC1CC(C)=O
Rotational constants A, B, C (GHz): 3.8218, 0.69962, 0.68307
Dipole moment mu (Debye): 2.7782
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1785.2361
Zero-point vibrational energy (Hartree): 0.203318
Internal energy at 0 K (Hartree): -388.305921
Internal energy at 298.15 K (Hartree): -388.295133
Enthalpy at 298.15 K (Hartree): -388.294189
Free energy at 298.15 K (Hartree): -388.343561
Heat capacity at 298.15 K (cal/mol K): 38.42
Atomization energy at 0 K (kcal/mol): -2173.2795300961
Atomization energy at 298.15 K (kcal/mol): -2186.9516961881
Atomization enthalpy at 298.15 K (kcal/mol): -2199.992588226
Atomization free energy at 298.15 K (kcal/mol): -2020.9021471351