Molecule SMILES: O=C(C#N)C1NC1C#C
Rotational constants A, B, C (GHz): 2.92377, 1.12603, 0.99242
Dipole moment mu (Debye): 4.2586
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1183.2395
Zero-point vibrational energy (Hartree): 0.087103
Internal energy at 0 K (Hartree): -415.551073
Internal energy at 298.15 K (Hartree): -415.542492
Enthalpy at 298.15 K (Hartree): -415.541547
Free energy at 298.15 K (Hartree): -415.585274
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1403.767753432
Atomization energy at 298.15 K (kcal/mol): -1409.938049429
Atomization enthalpy at 298.15 K (kcal/mol): -1417.048353908
Atomization free energy at 298.15 K (kcal/mol): -1315.4709620421