Molecule SMILES: CC1=CCC2CC1C2O
Rotational constants A, B, C (GHz): 2.60621, 1.49558, 1.18954
Dipole moment mu (Debye): 1.345
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1135.0104
Zero-point vibrational energy (Hartree): 0.184005
Internal energy at 0 K (Hartree): -387.092599
Internal energy at 298.15 K (Hartree): -387.084419
Enthalpy at 298.15 K (Hartree): -387.083474
Free energy at 298.15 K (Hartree): -387.124691
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -2039.7606751121
Atomization energy at 298.15 K (kcal/mol): -2053.2922791881
Atomization enthalpy at 298.15 K (kcal/mol): -2065.146551707
Atomization free energy at 298.15 K (kcal/mol): -1897.2728339911