Molecule SMILES: CCC1OC(C#C)C1C
Rotational constants A, B, C (GHz): 2.28561, 1.1924, 1.04354
Dipole moment mu (Debye): 1.7987
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1309.0662
Zero-point vibrational energy (Hartree): 0.18012
Internal energy at 0 K (Hartree): -387.046034
Internal energy at 298.15 K (Hartree): -387.035968
Enthalpy at 298.15 K (Hartree): -387.035024
Free energy at 298.15 K (Hartree): -387.081675
Heat capacity at 298.15 K (cal/mol K): 36.93
Atomization energy at 0 K (kcal/mol): -2010.5407185271
Atomization energy at 298.15 K (kcal/mol): -2022.8888406291
Atomization enthalpy at 298.15 K (kcal/mol): -2034.743740657
Atomization free energy at 298.15 K (kcal/mol): -1870.279906847