Molecule SMILES: CCC1(C)CCC1C=O
Rotational constants A, B, C (GHz): 2.13004, 1.18797, 1.03564
Dipole moment mu (Debye): 2.8971
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1336.4876
Zero-point vibrational energy (Hartree): 0.203856
Internal energy at 0 K (Hartree): -388.298657
Internal energy at 298.15 K (Hartree): -388.288462
Enthalpy at 298.15 K (Hartree): -388.287518
Free energy at 298.15 K (Hartree): -388.334078
Heat capacity at 298.15 K (cal/mol K): 37.786
Atomization energy at 0 K (kcal/mol): -2168.7213047201
Atomization energy at 298.15 K (kcal/mol): -2182.7655836491
Atomization enthalpy at 298.15 K (kcal/mol): -2195.806475687
Atomization free energy at 298.15 K (kcal/mol): -2014.951479288