Molecule SMILES: ON=C1C=CNC1C#C
Rotational constants A, B, C (GHz): 2.37929, 1.4671, 0.99822
Dipole moment mu (Debye): 1.9976
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1152.3317
Zero-point vibrational energy (Hartree): 0.112056
Internal energy at 0 K (Hartree): -416.73353
Internal energy at 298.15 K (Hartree): -416.72519
Enthalpy at 298.15 K (Hartree): -416.724246
Free energy at 298.15 K (Hartree): -416.766578
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1517.918543131
Atomization energy at 298.15 K (kcal/mol): -1526.017174285
Atomization enthalpy at 298.15 K (kcal/mol): -1534.314098283
Atomization free energy at 298.15 K (kcal/mol): -1415.527272092