Molecule SMILES: O=CC1OCC(=C1)C#C
Rotational constants A, B, C (GHz): 3.95334, 0.99252, 0.93318
Dipole moment mu (Debye): 3.0186
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1255.184
Zero-point vibrational energy (Hartree): 0.110329
Internal energy at 0 K (Hartree): -420.59916
Internal energy at 298.15 K (Hartree): -420.590742
Enthalpy at 298.15 K (Hartree): -420.589798
Free energy at 298.15 K (Hartree): -420.632945
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1594.47526864
Atomization energy at 298.15 K (kcal/mol): -1602.525581601
Atomization enthalpy at 298.15 K (kcal/mol): -1610.822505599
Atomization free energy at 298.15 K (kcal/mol): -1492.9066619