Molecule SMILES: OC12CC(CC=C1)C=C2
Rotational constants A, B, C (GHz): 2.66529, 1.84756, 1.49171
Dipole moment mu (Debye): 1.5213
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 954.9232
Zero-point vibrational energy (Hartree): 0.161247
Internal energy at 0 K (Hartree): -385.902321
Internal energy at 298.15 K (Hartree): -385.895065
Enthalpy at 298.15 K (Hartree): -385.894121
Free energy at 298.15 K (Hartree): -385.933262
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1920.702137524
Atomization energy at 298.15 K (kcal/mol): -1933.0364544281
Atomization enthalpy at 298.15 K (kcal/mol): -1943.705362446
Atomization free energy at 298.15 K (kcal/mol): -1790.8629953161