Molecule SMILES: CC(C#C)C1OC1C
Rotational constants A, B, C (GHz): 2.97163, 1.49585, 1.13976
Dipole moment mu (Debye): 1.2375
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1094.039
Zero-point vibrational energy (Hartree): 0.150813
Internal energy at 0 K (Hartree): -347.756832
Internal energy at 298.15 K (Hartree): -347.747691
Enthalpy at 298.15 K (Hartree): -347.746747
Free energy at 298.15 K (Hartree): -347.790797
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1733.254531571
Atomization energy at 298.15 K (kcal/mol): -1743.516813757
Atomization enthalpy at 298.15 K (kcal/mol): -1753.593353279
Atomization free energy at 298.15 K (kcal/mol): -1614.4400949841