Molecule SMILES: OC1C2NC(=N)C12C#N
Rotational constants A, B, C (GHz): 2.29473, 1.60361, 1.23563
Dipole moment mu (Debye): 5.0429
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1019.7907
Zero-point vibrational energy (Hartree): 0.101355
Internal energy at 0 K (Hartree): -432.836285
Internal energy at 298.15 K (Hartree): -432.828431
Enthalpy at 298.15 K (Hartree): -432.827487
Free energy at 298.15 K (Hartree): -432.868696
Heat capacity at 298.15 K (cal/mol K): 29.307
Atomization energy at 0 K (kcal/mol): -1433.794059082
Atomization energy at 298.15 K (kcal/mol): -1441.308479357
Atomization enthalpy at 298.15 K (kcal/mol): -1449.01240735
Atomization free energy at 298.15 K (kcal/mol): -1337.380438777