Molecule SMILES: O=C(C#C)C1NC1C#N
Rotational constants A, B, C (GHz): 3.13458, 1.1025, 0.97028
Dipole moment mu (Debye): 6.9153
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1195.3547
Zero-point vibrational energy (Hartree): 0.087371
Internal energy at 0 K (Hartree): -415.554906
Internal energy at 298.15 K (Hartree): -415.546373
Enthalpy at 298.15 K (Hartree): -415.545428
Free energy at 298.15 K (Hartree): -415.589184
Heat capacity at 298.15 K (cal/mol K): 29.884
Atomization energy at 0 K (kcal/mol): -1406.1729954291
Atomization energy at 298.15 K (kcal/mol): -1412.373411858
Atomization enthalpy at 298.15 K (kcal/mol): -1419.483716337
Atomization free energy at 298.15 K (kcal/mol): -1317.924522232