Molecule SMILES: OC12CCC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.71821, 1.5805, 1.29563
Dipole moment mu (Debye): 4.1559
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1013.2793
Zero-point vibrational energy (Hartree): 0.136202
Internal energy at 0 K (Hartree): -421.845534
Internal energy at 298.15 K (Hartree): -421.837736
Enthalpy at 298.15 K (Hartree): -421.836791
Free energy at 298.15 K (Hartree): -421.877894
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1748.7345510921
Atomization energy at 298.15 K (kcal/mol): -1758.9510251211
Atomization enthalpy at 298.15 K (kcal/mol): -1768.43331362
Atomization free energy at 298.15 K (kcal/mol): -1632.9007822551