Molecule SMILES: C#CC1C2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.15217, 1.86796, 1.20731
Dipole moment mu (Debye): 1.8557
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1026.4213
Zero-point vibrational energy (Hartree): 0.10996
Internal energy at 0 K (Hartree): -383.36275
Internal energy at 298.15 K (Hartree): -383.354612
Enthalpy at 298.15 K (Hartree): -383.353668
Free energy at 298.15 K (Hartree): -383.395401
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1582.8017187131
Atomization energy at 298.15 K (kcal/mol): -1591.028361703
Atomization enthalpy at 298.15 K (kcal/mol): -1599.325285701
Atomization free energy at 298.15 K (kcal/mol): -1480.777540439