Molecule SMILES: O=CC#CC1NC1C#C
Rotational constants A, B, C (GHz): 3.09459, 0.81932, 0.68077
Dipole moment mu (Debye): 3.9478
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1563.8219
Zero-point vibrational energy (Hartree): 0.098205
Internal energy at 0 K (Hartree): -399.453142
Internal energy at 298.15 K (Hartree): -399.444054
Enthalpy at 298.15 K (Hartree): -399.44311
Free energy at 298.15 K (Hartree): -399.488542
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1490.9193408971
Atomization energy at 298.15 K (kcal/mol): -1497.6606700841
Atomization enthalpy at 298.15 K (kcal/mol): -1505.364598077
Atomization free energy at 298.15 K (kcal/mol): -1396.997558831