Molecule SMILES: CC1OC1C#CCO
Rotational constants A, B, C (GHz): 4.44388, 0.93437, 0.81747
Dipole moment mu (Debye): 2.4065
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1373.5861
Zero-point vibrational energy (Hartree): 0.128091
Internal energy at 0 K (Hartree): -383.682684
Internal energy at 298.15 K (Hartree): -383.673655
Enthalpy at 298.15 K (Hartree): -383.672711
Free energy at 298.15 K (Hartree): -383.717822
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1550.3927613901
Atomization energy at 298.15 K (kcal/mol): -1558.947591587
Atomization enthalpy at 298.15 K (kcal/mol): -1567.838139099
Atomization free energy at 298.15 K (kcal/mol): -1445.42933096