Molecule SMILES: C#CC1OC2CC12C#C
Rotational constants A, B, C (GHz): 2.5448, 1.4127, 1.09975
Dipole moment mu (Debye): 1.1935
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1112.5477
Zero-point vibrational energy (Hartree): 0.109736
Internal energy at 0 K (Hartree): -383.371248
Internal energy at 298.15 K (Hartree): -383.363003
Enthalpy at 298.15 K (Hartree): -383.362059
Free energy at 298.15 K (Hartree): -383.404001
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1588.134290195
Atomization energy at 298.15 K (kcal/mol): -1596.293789722
Atomization enthalpy at 298.15 K (kcal/mol): -1604.59071372
Atomization free energy at 298.15 K (kcal/mol): -1486.174117839