Molecule SMILES: CC1=CC2(OC2C1)C#C
Rotational constants A, B, C (GHz): 3.65469, 1.17923, 0.99464
Dipole moment mu (Debye): 2.2141
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1214.4444
Zero-point vibrational energy (Hartree): 0.134095
Internal energy at 0 K (Hartree): -384.651813
Internal energy at 298.15 K (Hartree): -384.643499
Enthalpy at 298.15 K (Hartree): -384.642554
Free energy at 298.15 K (Hartree): -384.684409
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1763.8487328661
Atomization energy at 298.15 K (kcal/mol): -1773.7420397601
Atomization enthalpy at 298.15 K (kcal/mol): -1783.224328259
Atomization free energy at 298.15 K (kcal/mol): -1648.4190798251