Molecule SMILES: CC1NC(C#N)C1CO
Rotational constants A, B, C (GHz): 2.30226, 1.3791, 0.9827
Dipole moment mu (Debye): 4.6118
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1230.4816
Zero-point vibrational energy (Hartree): 0.159463
Internal energy at 0 K (Hartree): -419.193916
Internal energy at 298.15 K (Hartree): -419.184617
Enthalpy at 298.15 K (Hartree): -419.183673
Free energy at 298.15 K (Hartree): -419.228008
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1806.129661777
Atomization energy at 298.15 K (kcal/mol): -1817.180722776
Atomization enthalpy at 298.15 K (kcal/mol): -1827.849630794
Atomization free energy at 298.15 K (kcal/mol): -1677.65158659