Molecule SMILES: OC1C=CC2C3CC1C23
Rotational constants A, B, C (GHz): 2.92754, 1.74912, 1.36505
Dipole moment mu (Debye): 1.7901
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 978.0819
Zero-point vibrational energy (Hartree): 0.162001
Internal energy at 0 K (Hartree): -385.869896
Internal energy at 298.15 K (Hartree): -385.862833
Enthalpy at 298.15 K (Hartree): -385.861889
Free energy at 298.15 K (Hartree): -385.900919
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1900.355158199
Atomization energy at 298.15 K (kcal/mol): -1912.81058434
Atomization enthalpy at 298.15 K (kcal/mol): -1923.479492358
Atomization free energy at 298.15 K (kcal/mol): -1770.567471729