Molecule SMILES: CC1C2OC3C2C13C#C
Rotational constants A, B, C (GHz): 2.84098, 1.57967, 1.22927
Dipole moment mu (Debye): 1.2895
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1039.2896
Zero-point vibrational energy (Hartree): 0.134507
Internal energy at 0 K (Hartree): -384.5923
Internal energy at 298.15 K (Hartree): -384.584445
Enthalpy at 298.15 K (Hartree): -384.583501
Free energy at 298.15 K (Hartree): -384.624359
Heat capacity at 298.15 K (cal/mol K): 31.016
Atomization energy at 0 K (kcal/mol): -1726.5037897491
Atomization energy at 298.15 K (kcal/mol): -1736.685123274
Atomization enthalpy at 298.15 K (kcal/mol): -1746.168039282
Atomization free energy at 298.15 K (kcal/mol): -1610.737164375