Molecule SMILES: OC(C#C)C1OC1C#N
Rotational constants A, B, C (GHz): 3.98947, 1.05298, 0.90838
Dipole moment mu (Debye): 4.3682
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1220.0866
Zero-point vibrational energy (Hartree): 0.098187
Internal energy at 0 K (Hartree): -436.621165
Internal energy at 298.15 K (Hartree): -436.612331
Enthalpy at 298.15 K (Hartree): -436.611387
Free energy at 298.15 K (Hartree): -436.655166
Heat capacity at 298.15 K (cal/mol K): 31.581
Atomization energy at 0 K (kcal/mol): -1459.6794328411
Atomization energy at 298.15 K (kcal/mol): -1466.5795218051
Atomization enthalpy at 298.15 K (kcal/mol): -1474.283449798
Atomization free energy at 298.15 K (kcal/mol): -1364.6237420121