Molecule SMILES: COCC1COC1C#C
Rotational constants A, B, C (GHz): 2.50836, 1.06151, 0.80978
Dipole moment mu (Debye): 2.0611
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1435.3011
Zero-point vibrational energy (Hartree): 0.156846
Internal energy at 0 K (Hartree): -422.951688
Internal energy at 298.15 K (Hartree): -422.941933
Enthalpy at 298.15 K (Hartree): -422.940989
Free energy at 298.15 K (Hartree): -422.98745
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1815.004521564
Atomization energy at 298.15 K (kcal/mol): -1825.770065968
Atomization enthalpy at 298.15 K (kcal/mol): -1836.438973986
Atomization free energy at 298.15 K (kcal/mol): -1687.934576573