Molecule SMILES: C1OC11C2CC1C=CC2
Rotational constants A, B, C (GHz): 2.8174, 1.6358, 1.59515
Dipole moment mu (Debye): 1.7
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 962.6997
Zero-point vibrational energy (Hartree): 0.161356
Internal energy at 0 K (Hartree): -385.863316
Internal energy at 298.15 K (Hartree): -385.856284
Enthalpy at 298.15 K (Hartree): -385.85534
Free energy at 298.15 K (Hartree): -385.894367
Heat capacity at 298.15 K (cal/mol K): 29.177
Atomization energy at 0 K (kcal/mol): -1896.226148979
Atomization energy at 298.15 K (kcal/mol): -1908.701027899
Atomization enthalpy at 298.15 K (kcal/mol): -1919.369935917
Atomization free energy at 298.15 K (kcal/mol): -1766.4560327611