Molecule SMILES: OC1C2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.8111, 2.30076, 1.89576
Dipole moment mu (Debye): 1.0661
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 745.8836
Zero-point vibrational energy (Hartree): 0.130938
Internal energy at 0 K (Hartree): -346.499267
Internal energy at 298.15 K (Hartree): -346.492786
Enthalpy at 298.15 K (Hartree): -346.491841
Free energy at 298.15 K (Hartree): -346.529581
Heat capacity at 298.15 K (cal/mol K): 25.942
Atomization energy at 0 K (kcal/mol): -1571.9727959
Atomization energy at 298.15 K (kcal/mol): -1582.127146538
Atomization enthalpy at 298.15 K (kcal/mol): -1591.017066541
Atomization free energy at 298.15 K (kcal/mol): -1464.2382857261