Molecule SMILES: CN=C(C#C)OCC#N
Rotational constants A, B, C (GHz): 3.24592, 0.87498, 0.69512
Dipole moment mu (Debye): 4.6935
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1532.1931
Zero-point vibrational energy (Hartree): 0.109515
Internal energy at 0 K (Hartree): -416.776115
Internal energy at 298.15 K (Hartree): -416.766423
Enthalpy at 298.15 K (Hartree): -416.765479
Free energy at 298.15 K (Hartree): -416.811619
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1544.641013896
Atomization energy at 298.15 K (kcal/mol): -1551.891252882
Atomization enthalpy at 298.15 K (kcal/mol): -1560.18817688
Atomization free energy at 298.15 K (kcal/mol): -1443.790904961