Molecule SMILES: O=CC12CN(C1)C2C#C
Rotational constants A, B, C (GHz): 2.71484, 1.36611, 1.06442
Dipole moment mu (Debye): 1.623
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1125.7433
Zero-point vibrational energy (Hartree): 0.122906
Internal energy at 0 K (Hartree): -400.631854
Internal energy at 298.15 K (Hartree): -400.623758
Enthalpy at 298.15 K (Hartree): -400.622814
Free energy at 298.15 K (Hartree): -400.664987
Heat capacity at 298.15 K (cal/mol K): 30.243
Atomization energy at 0 K (kcal/mol): -1602.720109391
Atomization energy at 298.15 K (kcal/mol): -1611.8610329941
Atomization enthalpy at 298.15 K (kcal/mol): -1620.750952997
Atomization free energy at 298.15 K (kcal/mol): -1494.0048026501