Molecule SMILES: OC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.53769, 2.40701, 2.02176
Dipole moment mu (Debye): 1.4108
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 728.9019
Zero-point vibrational energy (Hartree): 0.131754
Internal energy at 0 K (Hartree): -346.585641
Internal energy at 298.15 K (Hartree): -346.579352
Enthalpy at 298.15 K (Hartree): -346.578407
Free energy at 298.15 K (Hartree): -346.615464
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1626.173258266
Atomization energy at 298.15 K (kcal/mol): -1636.448090632
Atomization enthalpy at 298.15 K (kcal/mol): -1645.338010635
Atomization free energy at 298.15 K (kcal/mol): -1518.130641173