Molecule SMILES: COC1C2CCC12C#C
Rotational constants A, B, C (GHz): 2.23154, 1.4642, 1.08849
Dipole moment mu (Debye): 0.3849
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1187.6489
Zero-point vibrational energy (Hartree): 0.157663
Internal energy at 0 K (Hartree): -385.817987
Internal energy at 298.15 K (Hartree): -385.808922
Enthalpy at 298.15 K (Hartree): -385.807977
Free energy at 298.15 K (Hartree): -385.851727
Heat capacity at 298.15 K (cal/mol K): 34.033
Atomization energy at 0 K (kcal/mol): -1867.7817935181
Atomization energy at 298.15 K (kcal/mol): -1878.980946641
Atomization enthalpy at 298.15 K (kcal/mol): -1889.64922715
Atomization free energy at 298.15 K (kcal/mol): -1739.6990490011