Molecule SMILES: O=C1C2CC2C11CO1
Rotational constants A, B, C (GHz): 3.17678, 2.32475, 1.59707
Dipole moment mu (Debye): 3.8511
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 794.4099
Zero-point vibrational energy (Hartree): 0.106664
Internal energy at 0 K (Hartree): -382.497026
Internal energy at 298.15 K (Hartree): -382.490447
Enthalpy at 298.15 K (Hartree): -382.489502
Free energy at 298.15 K (Hartree): -382.527745
Heat capacity at 298.15 K (cal/mol K): 25.003
Atomization energy at 0 K (kcal/mol): -1434.2333153821
Atomization energy at 298.15 K (kcal/mol): -1442.548437141
Atomization enthalpy at 298.15 K (kcal/mol): -1450.252365134
Atomization free energy at 298.15 K (kcal/mol): -1339.8678844531