Molecule SMILES: CNC(C#N)C1CO1
Rotational constants A, B, C (GHz): 3.09486, 1.64164, 1.20753
Dipole moment mu (Debye): 3.1541
Isotropic polarizability alpha (Bohr^3): 65.08
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1008.8375
Zero-point vibrational energy (Hartree): 0.13006
Internal energy at 0 K (Hartree): -379.892807
Internal energy at 298.15 K (Hartree): -379.884371
Enthalpy at 298.15 K (Hartree): -379.883427
Free energy at 298.15 K (Hartree): -379.926179
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1521.371725158
Atomization energy at 298.15 K (kcal/mol): -1530.298040683
Atomization enthalpy at 298.15 K (kcal/mol): -1539.188588195
Atomization free energy at 298.15 K (kcal/mol): -1414.939923668