Molecule SMILES: CNC(C)(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.31616, 1.3304, 1.06298
Dipole moment mu (Debye): 4.2316
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1212.7207
Zero-point vibrational energy (Hartree): 0.157632
Internal energy at 0 K (Hartree): -419.17997
Internal energy at 298.15 K (Hartree): -419.170112
Enthalpy at 298.15 K (Hartree): -419.169168
Free energy at 298.15 K (Hartree): -419.214793
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -1797.378421263
Atomization energy at 298.15 K (kcal/mol): -1808.0787047311
Atomization enthalpy at 298.15 K (kcal/mol): -1818.747612749
Atomization free energy at 298.15 K (kcal/mol): -1669.359055155