Molecule SMILES: OC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.54361, 2.21767, 1.74986
Dipole moment mu (Debye): 1.2584
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 801.6191
Zero-point vibrational energy (Hartree): 0.155735
Internal energy at 0 K (Hartree): -347.803636
Internal energy at 298.15 K (Hartree): -347.797014
Enthalpy at 298.15 K (Hartree): -347.79607
Free energy at 298.15 K (Hartree): -347.833719
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1762.624462807
Atomization energy at 298.15 K (kcal/mol): -1774.467440164
Atomization enthalpy at 298.15 K (kcal/mol): -1784.543979686
Atomization free energy at 298.15 K (kcal/mol): -1641.374036282