Molecule SMILES: O=CN1C(C#C)C1C#C
Rotational constants A, B, C (GHz): 1.95584, 1.59513, 1.22671
Dipole moment mu (Debye): 3.1083
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1068.3547
Zero-point vibrational energy (Hartree): 0.097286
Internal energy at 0 K (Hartree): -399.460694
Internal energy at 298.15 K (Hartree): -399.451792
Enthalpy at 298.15 K (Hartree): -399.450847
Free energy at 298.15 K (Hartree): -399.49454
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1495.658288865
Atomization energy at 298.15 K (kcal/mol): -1502.5163347261
Atomization enthalpy at 298.15 K (kcal/mol): -1510.21963521
Atomization free energy at 298.15 K (kcal/mol): -1400.761357813