Molecule SMILES: CN1CC(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.04987, 1.52497, 1.27718
Dipole moment mu (Debye): 3.4253
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1114.0871
Zero-point vibrational energy (Hartree): 0.157594
Internal energy at 0 K (Hartree): -419.195668
Internal energy at 298.15 K (Hartree): -419.185989
Enthalpy at 298.15 K (Hartree): -419.185045
Free energy at 298.15 K (Hartree): -419.229748
Heat capacity at 298.15 K (cal/mol K): 35.553
Atomization energy at 0 K (kcal/mol): -1807.2290575451
Atomization energy at 298.15 K (kcal/mol): -1818.041665124
Atomization enthalpy at 298.15 K (kcal/mol): -1828.710573142
Atomization free energy at 298.15 K (kcal/mol): -1678.74345225