Molecule SMILES: OC1C2CC1(CC#C)C2
Rotational constants A, B, C (GHz): 3.27538, 1.11939, 0.99398
Dipole moment mu (Debye): 1.0364
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1240.6012
Zero-point vibrational energy (Hartree): 0.158152
Internal energy at 0 K (Hartree): -385.804627
Internal energy at 298.15 K (Hartree): -385.795963
Enthalpy at 298.15 K (Hartree): -385.795019
Free energy at 298.15 K (Hartree): -385.8381
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1859.398273278
Atomization energy at 298.15 K (kcal/mol): -1870.8490575101
Atomization enthalpy at 298.15 K (kcal/mol): -1881.517965528
Atomization free energy at 298.15 K (kcal/mol): -1731.147983858