Molecule SMILES: OC12C3CC(C13)C2C#C
Rotational constants A, B, C (GHz): 2.58142, 1.69288, 1.28172
Dipole moment mu (Debye): 0.9082
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1011.9405
Zero-point vibrational energy (Hartree): 0.135294
Internal energy at 0 K (Hartree): -384.597963
Internal energy at 298.15 K (Hartree): -384.590267
Enthalpy at 298.15 K (Hartree): -384.589323
Free energy at 298.15 K (Hartree): -384.629766
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1730.057373216
Atomization energy at 298.15 K (kcal/mol): -1740.3384806721
Atomization enthalpy at 298.15 K (kcal/mol): -1749.82139668
Atomization free energy at 298.15 K (kcal/mol): -1614.1301055381