Molecule SMILES: CC(C#C)C1=CCOC1
Rotational constants A, B, C (GHz): 2.99599, 1.04896, 0.95492
Dipole moment mu (Debye): 1.7361
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1321.0113
Zero-point vibrational energy (Hartree): 0.157733
Internal energy at 0 K (Hartree): -385.85836
Internal energy at 298.15 K (Hartree): -385.848991
Enthalpy at 298.15 K (Hartree): -385.848047
Free energy at 298.15 K (Hartree): -385.893186
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1893.1162143751
Atomization energy at 298.15 K (kcal/mol): -1904.1246047621
Atomization enthalpy at 298.15 K (kcal/mol): -1914.79351278
Atomization free energy at 298.15 K (kcal/mol): -1765.7149446321