Molecule SMILES: OC1C2C=CC11CCC21
Rotational constants A, B, C (GHz): 2.77413, 1.74464, 1.55713
Dipole moment mu (Debye): 1.5377
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 950.8469
Zero-point vibrational energy (Hartree): 0.161181
Internal energy at 0 K (Hartree): -385.809456
Internal energy at 298.15 K (Hartree): -385.802594
Enthalpy at 298.15 K (Hartree): -385.801649
Free energy at 298.15 K (Hartree): -385.840069
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1862.4285142391
Atomization energy at 298.15 K (kcal/mol): -1875.010069689
Atomization enthalpy at 298.15 K (kcal/mol): -1885.678350198
Atomization free energy at 298.15 K (kcal/mol): -1732.383549079