Molecule SMILES: CC1(OCC1C=O)C#C
Rotational constants A, B, C (GHz): 2.32259, 1.36637, 1.15846
Dipole moment mu (Debye): 1.9374
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1134.6542
Zero-point vibrational energy (Hartree): 0.131951
Internal energy at 0 K (Hartree): -421.77635
Internal energy at 298.15 K (Hartree): -421.766942
Enthalpy at 298.15 K (Hartree): -421.765998
Free energy at 298.15 K (Hartree): -421.811269
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1705.3209684361
Atomization energy at 298.15 K (kcal/mol): -1714.527152975
Atomization enthalpy at 298.15 K (kcal/mol): -1724.0100689831
Atomization free energy at 298.15 K (kcal/mol): -1591.09299513