Molecule SMILES: CC(=O)C1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.85929, 1.11274, 1.004
Dipole moment mu (Debye): 2.3509
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1195.6013
Zero-point vibrational energy (Hartree): 0.13456
Internal energy at 0 K (Hartree): -421.80704
Internal energy at 298.15 K (Hartree): -421.798713
Enthalpy at 298.15 K (Hartree): -421.797769
Free energy at 298.15 K (Hartree): -421.840758
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1724.579219646
Atomization energy at 298.15 K (kcal/mol): -1734.4637414141
Atomization enthalpy at 298.15 K (kcal/mol): -1743.946657422
Atomization free energy at 298.15 K (kcal/mol): -1609.597608031