Molecule SMILES: CCOCC#C
Rotational constants A, B, C (GHz): 15.41191, 1.48321, 1.38825
Dipole moment mu (Debye): 1.2818
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 851.4059
Zero-point vibrational energy (Hartree): 0.11701
Internal energy at 0 K (Hartree): -270.386138
Internal energy at 298.15 K (Hartree): -270.378715
Enthalpy at 298.15 K (Hartree): -270.377771
Free energy at 298.15 K (Hartree): -270.417487
Heat capacity at 298.15 K (cal/mol K): 25.17
Atomization energy at 0 K (kcal/mol): -1308.679432135
Atomization energy at 298.15 K (kcal/mol): -1316.464308789
Atomization enthalpy at 298.15 K (kcal/mol): -1324.170119309
Atomization free energy at 298.15 K (kcal/mol): -1219.848630586