Molecule SMILES: CC1(C=CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.85313, 1.43573, 1.34144
Dipole moment mu (Debye): 1.3098
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1033.0418
Zero-point vibrational energy (Hartree): 0.134579
Internal energy at 0 K (Hartree): -384.639927
Internal energy at 298.15 K (Hartree): -384.631802
Enthalpy at 298.15 K (Hartree): -384.630858
Free energy at 298.15 K (Hartree): -384.672184
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1756.390160892
Atomization energy at 298.15 K (kcal/mol): -1766.4020669871
Atomization enthalpy at 298.15 K (kcal/mol): -1775.884982995
Atomization free energy at 298.15 K (kcal/mol): -1640.7477823001