Molecule SMILES: CC1(O)CC(N)(C1)C#N
Rotational constants A, B, C (GHz): 3.03687, 1.1568, 0.97861
Dipole moment mu (Debye): 4.0399
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1242.0495
Zero-point vibrational energy (Hartree): 0.158132
Internal energy at 0 K (Hartree): -419.210052
Internal energy at 298.15 K (Hartree): -419.200584
Enthalpy at 298.15 K (Hartree): -419.19964
Free energy at 298.15 K (Hartree): -419.243663
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1816.2551470011
Atomization energy at 298.15 K (kcal/mol): -1827.2001589791
Atomization enthalpy at 298.15 K (kcal/mol): -1837.869066997
Atomization free energy at 298.15 K (kcal/mol): -1687.475239985