Molecule SMILES: CCC#CCOC
Rotational constants A, B, C (GHz): 11.15078, 0.82956, 0.81874
Dipole moment mu (Debye): 0.9218
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1447.2583
Zero-point vibrational energy (Hartree): 0.145974
Internal energy at 0 K (Hartree): -309.680641
Internal energy at 298.15 K (Hartree): -309.671565
Enthalpy at 298.15 K (Hartree): -309.67062
Free energy at 298.15 K (Hartree): -309.716034
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1589.2920443
Atomization energy at 298.15 K (kcal/mol): -1598.705934318
Atomization enthalpy at 298.15 K (kcal/mol): -1608.189477835
Atomization free energy at 298.15 K (kcal/mol): -1480.50080897