Molecule SMILES: CC(C=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 2.87964, 1.13501, 0.96752
Dipole moment mu (Debye): 2.6951
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1302.0971
Zero-point vibrational energy (Hartree): 0.182149
Internal energy at 0 K (Hartree): -387.04801
Internal energy at 298.15 K (Hartree): -387.039202
Enthalpy at 298.15 K (Hartree): -387.038258
Free energy at 298.15 K (Hartree): -387.082565
Heat capacity at 298.15 K (cal/mol K): 33.028
Atomization energy at 0 K (kcal/mol): -2011.780676311
Atomization energy at 298.15 K (kcal/mol): -2024.918204735
Atomization enthalpy at 298.15 K (kcal/mol): -2036.773104763
Atomization free energy at 298.15 K (kcal/mol): -1870.838389857