Molecule SMILES: CCC(CC1CC1)C=O
Rotational constants A, B, C (GHz): 2.65058, 0.86563, 0.73614
Dipole moment mu (Debye): 2.5707
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1657.8394
Zero-point vibrational energy (Hartree): 0.203444
Internal energy at 0 K (Hartree): -388.294169
Internal energy at 298.15 K (Hartree): -388.283536
Enthalpy at 298.15 K (Hartree): -388.282592
Free energy at 298.15 K (Hartree): -388.331419
Heat capacity at 298.15 K (cal/mol K): 37.816
Atomization energy at 0 K (kcal/mol): -2165.9050443281
Atomization energy at 298.15 K (kcal/mol): -2179.6744743151
Atomization enthalpy at 298.15 K (kcal/mol): -2192.715366353
Atomization free energy at 298.15 K (kcal/mol): -2013.2829328571