Molecule SMILES: CC1=CC2OC2C1C#C
Rotational constants A, B, C (GHz): 2.30987, 1.77156, 1.13654
Dipole moment mu (Debye): 2.1207
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1081.017
Zero-point vibrational energy (Hartree): 0.134525
Internal energy at 0 K (Hartree): -384.644563
Internal energy at 298.15 K (Hartree): -384.636305
Enthalpy at 298.15 K (Hartree): -384.635361
Free energy at 298.15 K (Hartree): -384.67727
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1759.2992926161
Atomization energy at 298.15 K (kcal/mol): -1769.227740014
Atomization enthalpy at 298.15 K (kcal/mol): -1778.710656022
Atomization free energy at 298.15 K (kcal/mol): -1643.9392930741