Molecule SMILES: OC(C#N)C1NC1C#C
Rotational constants A, B, C (GHz): 3.78612, 1.03025, 0.90027
Dipole moment mu (Debye): 4.6669
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1248.9015
Zero-point vibrational energy (Hartree): 0.111254
Internal energy at 0 K (Hartree): -416.745048
Internal energy at 298.15 K (Hartree): -416.736258
Enthalpy at 298.15 K (Hartree): -416.735314
Free energy at 298.15 K (Hartree): -416.779024
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1525.146191793
Atomization energy at 298.15 K (kcal/mol): -1532.962443897
Atomization enthalpy at 298.15 K (kcal/mol): -1541.259367895
Atomization free energy at 298.15 K (kcal/mol): -1423.337249106