Molecule SMILES: CC(C#C)C1OC2CC12
Rotational constants A, B, C (GHz): 2.93395, 1.23383, 0.97697
Dipole moment mu (Debye): 1.261
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1242.2951
Zero-point vibrational energy (Hartree): 0.157443
Internal energy at 0 K (Hartree): -385.812611
Internal energy at 298.15 K (Hartree): -385.803767
Enthalpy at 298.15 K (Hartree): -385.802823
Free energy at 298.15 K (Hartree): -385.846228
Heat capacity at 298.15 K (cal/mol K): 33.765
Atomization energy at 0 K (kcal/mol): -1864.4083051341
Atomization energy at 298.15 K (kcal/mol): -1875.7461377461
Atomization enthalpy at 298.15 K (kcal/mol): -1886.415045764
Atomization free energy at 298.15 K (kcal/mol): -1736.2483770101