Molecule SMILES: OC12CCC1C(=O)C2
Rotational constants A, B, C (GHz): 3.3457, 1.96015, 1.53169
Dipole moment mu (Debye): 3.3263
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 849.8023
Zero-point vibrational energy (Hartree): 0.12941
Internal energy at 0 K (Hartree): -383.729868
Internal energy at 298.15 K (Hartree): -383.722493
Enthalpy at 298.15 K (Hartree): -383.721548
Free energy at 298.15 K (Hartree): -383.761628
Heat capacity at 298.15 K (cal/mol K): 28.154
Atomization energy at 0 K (kcal/mol): -1580.0011460461
Atomization energy at 298.15 K (kcal/mol): -1589.593876129
Atomization enthalpy at 298.15 K (kcal/mol): -1598.483796132
Atomization free energy at 298.15 K (kcal/mol): -1472.917990214