Molecule SMILES: OC1(C=O)C=CC2CC12
Rotational constants A, B, C (GHz): 3.24899, 1.34721, 1.25372
Dipole moment mu (Debye): 2.6028
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1048.0888
Zero-point vibrational energy (Hartree): 0.135686
Internal energy at 0 K (Hartree): -421.826306
Internal energy at 298.15 K (Hartree): -421.818512
Enthalpy at 298.15 K (Hartree): -421.817568
Free energy at 298.15 K (Hartree): -421.85861
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1736.66880804
Atomization energy at 298.15 K (kcal/mol): -1746.887792105
Atomization enthalpy at 298.15 K (kcal/mol): -1756.370708113
Atomization free energy at 298.15 K (kcal/mol): -1620.799898699