Molecule SMILES: C(C(C#N)(C#N)O)N
Rotational constants A, B, C (GHz): 2.52856, 1.83331, 1.4126
Dipole moment mu (Debye): 5.4729
Isotropic polarizability alpha (Bohr^3): 59.14
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 905.376
Zero-point vibrational energy (Hartree): 0.093928
Internal energy at 0 K (Hartree): -394.772821
Internal energy at 298.15 K (Hartree): -394.764116
Enthalpy at 298.15 K (Hartree): -394.763172
Free energy at 298.15 K (Hartree): -394.805798
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1297.8178788541
Atomization energy at 298.15 K (kcal/mol): -1303.909108717
Atomization enthalpy at 298.15 K (kcal/mol): -1311.020668214
Atomization free energy at 298.15 K (kcal/mol): -1210.886547048