Molecule SMILES: CCC12CC1(OC2)C#C
Rotational constants A, B, C (GHz): 2.65829, 1.24012, 1.01181
Dipole moment mu (Debye): 2.2252
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1253.973
Zero-point vibrational energy (Hartree): 0.15697
Internal energy at 0 K (Hartree): -385.818264
Internal energy at 298.15 K (Hartree): -385.809129
Enthalpy at 298.15 K (Hartree): -385.808185
Free energy at 298.15 K (Hartree): -385.852232
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1867.955613511
Atomization energy at 298.15 K (kcal/mol): -1879.1108410041
Atomization enthalpy at 298.15 K (kcal/mol): -1889.779749022
Atomization free energy at 298.15 K (kcal/mol): -1740.0159410461