Molecule SMILES: CCC1(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 2.43854, 1.53973, 1.13499
Dipole moment mu (Debye): 2.7032
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1154.0058
Zero-point vibrational energy (Hartree): 0.182507
Internal energy at 0 K (Hartree): -387.04349
Internal energy at 298.15 K (Hartree): -387.034748
Enthalpy at 298.15 K (Hartree): -387.033804
Free energy at 298.15 K (Hartree): -387.077515
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -2008.9443356311
Atomization energy at 298.15 K (kcal/mol): -2022.123279649
Atomization enthalpy at 298.15 K (kcal/mol): -2033.978179677
Atomization free energy at 298.15 K (kcal/mol): -1867.669469407