Molecule SMILES: OC12C3C1C1=CC2CC31
Rotational constants A, B, C (GHz): 3.16649, 1.99782, 1.82711
Dipole moment mu (Debye): 2.7397
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 821.9849
Zero-point vibrational energy (Hartree): 0.136563
Internal energy at 0 K (Hartree): -384.55892
Internal energy at 298.15 K (Hartree): -384.552355
Enthalpy at 298.15 K (Hartree): -384.551411
Free energy at 298.15 K (Hartree): -384.589195
Heat capacity at 298.15 K (cal/mol K): 28.046
Atomization energy at 0 K (kcal/mol): -1705.5575393291
Atomization energy at 298.15 K (kcal/mol): -1716.5483594641
Atomization enthalpy at 298.15 K (kcal/mol): -1726.031275472
Atomization free energy at 298.15 K (kcal/mol): -1588.6714378991