Molecule SMILES: CC1=CC2OC2(C1)C#C
Rotational constants A, B, C (GHz): 3.80352, 1.16288, 0.99415
Dipole moment mu (Debye): 2.152
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1212.2968
Zero-point vibrational energy (Hartree): 0.134131
Internal energy at 0 K (Hartree): -384.651766
Internal energy at 298.15 K (Hartree): -384.643467
Enthalpy at 298.15 K (Hartree): -384.642523
Free energy at 298.15 K (Hartree): -384.684341
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1763.8192399431
Atomization energy at 298.15 K (kcal/mol): -1773.721959472
Atomization enthalpy at 298.15 K (kcal/mol): -1783.20487548
Atomization free energy at 298.15 K (kcal/mol): -1648.3764092131