Molecule SMILES: CNC1CC1(CO)C#N
Rotational constants A, B, C (GHz): 2.26926, 1.2062, 0.9187
Dipole moment mu (Debye): 4.2454
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1322.7445
Zero-point vibrational energy (Hartree): 0.158737
Internal energy at 0 K (Hartree): -419.187295
Internal energy at 298.15 K (Hartree): -419.177472
Enthalpy at 298.15 K (Hartree): -419.176528
Free energy at 298.15 K (Hartree): -419.222058
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -1801.974924688
Atomization energy at 298.15 K (kcal/mol): -1812.6971709711
Atomization enthalpy at 298.15 K (kcal/mol): -1823.366078989
Atomization free energy at 298.15 K (kcal/mol): -1673.91790804