Molecule SMILES: O=CC12CCC1CC2=O
Rotational constants A, B, C (GHz): 2.03576, 1.7311, 1.31043
Dipole moment mu (Debye): 2.8951
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1041.8169
Zero-point vibrational energy (Hartree): 0.134514
Internal energy at 0 K (Hartree): -421.827595
Internal energy at 298.15 K (Hartree): -421.819287
Enthalpy at 298.15 K (Hartree): -421.818342
Free energy at 298.15 K (Hartree): -421.861376
Heat capacity at 298.15 K (cal/mol K): 30.214
Atomization energy at 0 K (kcal/mol): -1737.477667141
Atomization energy at 298.15 K (kcal/mol): -1747.3741115801
Atomization enthalpy at 298.15 K (kcal/mol): -1756.856400079
Atomization free energy at 298.15 K (kcal/mol): -1622.535588593