Molecule SMILES: CNC(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 2.2164, 1.28409, 1.02508
Dipole moment mu (Debye): 4.1014
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1259.1932
Zero-point vibrational energy (Hartree): 0.158186
Internal energy at 0 K (Hartree): -419.187693
Internal energy at 298.15 K (Hartree): -419.177892
Enthalpy at 298.15 K (Hartree): -419.176948
Free energy at 298.15 K (Hartree): -419.222718
Heat capacity at 298.15 K (cal/mol K): 35.684
Atomization energy at 0 K (kcal/mol): -1802.22467327
Atomization energy at 298.15 K (kcal/mol): -1812.960724751
Atomization enthalpy at 298.15 K (kcal/mol): -1823.629632769
Atomization free energy at 298.15 K (kcal/mol): -1674.33206398