Molecule SMILES: CC1=CCOC1(C)C#C
Rotational constants A, B, C (GHz): 2.02396, 1.61566, 1.33703
Dipole moment mu (Debye): 1.7464
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1103.6413
Zero-point vibrational energy (Hartree): 0.156452
Internal energy at 0 K (Hartree): -385.867474
Internal energy at 298.15 K (Hartree): -385.857993
Enthalpy at 298.15 K (Hartree): -385.857049
Free energy at 298.15 K (Hartree): -385.901404
Heat capacity at 298.15 K (cal/mol K): 35.516
Atomization energy at 0 K (kcal/mol): -1898.8353314011
Atomization energy at 298.15 K (kcal/mol): -1909.7734407801
Atomization enthalpy at 298.15 K (kcal/mol): -1920.442348798
Atomization free energy at 298.15 K (kcal/mol): -1770.8718135941