Molecule SMILES: NC1(C#C)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.53021, 1.52519, 1.37513
Dipole moment mu (Debye): 3.6693
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1000.1999
Zero-point vibrational energy (Hartree): 0.111337
Internal energy at 0 K (Hartree): -416.734713
Internal energy at 298.15 K (Hartree): -416.72634
Enthalpy at 298.15 K (Hartree): -416.725396
Free energy at 298.15 K (Hartree): -416.767473
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1518.660886278
Atomization energy at 298.15 K (kcal/mol): -1526.738809635
Atomization enthalpy at 298.15 K (kcal/mol): -1535.035733633
Atomization free energy at 298.15 K (kcal/mol): -1416.088892647