Molecule SMILES: CNC1(C)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.93684, 1.19304, 0.99814
Dipole moment mu (Debye): 4.1904
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1241.053
Zero-point vibrational energy (Hartree): 0.156847
Internal energy at 0 K (Hartree): -419.190914
Internal energy at 298.15 K (Hartree): -419.180835
Enthalpy at 298.15 K (Hartree): -419.179891
Free energy at 298.15 K (Hartree): -419.225473
Heat capacity at 298.15 K (cal/mol K): 37.062
Atomization energy at 0 K (kcal/mol): -1804.2458797591
Atomization energy at 298.15 K (kcal/mol): -1814.8074837381
Atomization enthalpy at 298.15 K (kcal/mol): -1825.476391756
Atomization free energy at 298.15 K (kcal/mol): -1676.0608512751