Molecule SMILES: CCC1(C)OC1(C)C#C
Rotational constants A, B, C (GHz): 2.92418, 1.16068, 0.95364
Dipole moment mu (Debye): 1.6981
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1324.824
Zero-point vibrational energy (Hartree): 0.177789
Internal energy at 0 K (Hartree): -387.053017
Internal energy at 298.15 K (Hartree): -387.042224
Enthalpy at 298.15 K (Hartree): -387.041279
Free energy at 298.15 K (Hartree): -387.088718
Heat capacity at 298.15 K (cal/mol K): 39.63
Atomization energy at 0 K (kcal/mol): -2014.9226138741
Atomization energy at 298.15 K (kcal/mol): -2026.814536933
Atomization enthalpy at 298.15 K (kcal/mol): -2038.668809452
Atomization free energy at 298.15 K (kcal/mol): -1874.699452734