Molecule SMILES: O=C1CN=CNC1C#C
Rotational constants A, B, C (GHz): 2.1247, 1.73832, 1.26289
Dipole moment mu (Debye): 3.2211
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1023.0589
Zero-point vibrational energy (Hartree): 0.112548
Internal energy at 0 K (Hartree): -416.788866
Internal energy at 298.15 K (Hartree): -416.780647
Enthalpy at 298.15 K (Hartree): -416.779702
Free energy at 298.15 K (Hartree): -416.822315
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1552.642381155
Atomization energy at 298.15 K (kcal/mol): -1560.816940898
Atomization enthalpy at 298.15 K (kcal/mol): -1569.113237387
Atomization free energy at 298.15 K (kcal/mol): -1450.502741225