Molecule SMILES: CN1C(C#N)C1C1CO1
Rotational constants A, B, C (GHz): 2.50131, 1.25252, 1.02957
Dipole moment mu (Debye): 3.5069
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1198.8307
Zero-point vibrational energy (Hartree): 0.134754
Internal energy at 0 K (Hartree): -417.955418
Internal energy at 298.15 K (Hartree): -417.946535
Enthalpy at 298.15 K (Hartree): -417.945591
Free energy at 298.15 K (Hartree): -417.989658
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1656.812640209
Atomization energy at 298.15 K (kcal/mol): -1666.347639464
Atomization enthalpy at 298.15 K (kcal/mol): -1675.830555472
Atomization free energy at 298.15 K (kcal/mol): -1541.798398126