Molecule SMILES: CC1(C)NCC1(O)C#N
Rotational constants A, B, C (GHz): 2.20091, 1.47495, 1.35624
Dipole moment mu (Debye): 2.3823
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1086.1453
Zero-point vibrational energy (Hartree): 0.157288
Internal energy at 0 K (Hartree): -419.198864
Internal energy at 298.15 K (Hartree): -419.18922
Enthalpy at 298.15 K (Hartree): -419.188275
Free energy at 298.15 K (Hartree): -419.232652
Heat capacity at 298.15 K (cal/mol K): 36.281
Atomization energy at 0 K (kcal/mol): -1809.2345763091
Atomization energy at 298.15 K (kcal/mol): -1820.069146703
Atomization enthalpy at 298.15 K (kcal/mol): -1830.737427212
Atomization free energy at 298.15 K (kcal/mol): -1680.565738386