Molecule SMILES: OC1C=CC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.33037, 1.20878, 1.05626
Dipole moment mu (Debye): 1.9059
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1105.3724
Zero-point vibrational energy (Hartree): 0.111338
Internal energy at 0 K (Hartree): -420.566906
Internal energy at 298.15 K (Hartree): -420.559131
Enthalpy at 298.15 K (Hartree): -420.558187
Free energy at 298.15 K (Hartree): -420.599018
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1574.2355933541
Atomization energy at 298.15 K (kcal/mol): -1582.689394602
Atomization enthalpy at 298.15 K (kcal/mol): -1590.9863186
Atomization free energy at 298.15 K (kcal/mol): -1471.6171640571