Molecule SMILES: CC1(CC(O)CN1)C#N
Rotational constants A, B, C (GHz): 2.99023, 1.22625, 1.12991
Dipole moment mu (Debye): 4.955
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1152.4333
Zero-point vibrational energy (Hartree): 0.160128
Internal energy at 0 K (Hartree): -419.221757
Internal energy at 298.15 K (Hartree): -419.212824
Enthalpy at 298.15 K (Hartree): -419.21188
Free energy at 298.15 K (Hartree): -419.255372
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1823.6001398461
Atomization energy at 298.15 K (kcal/mol): -1834.880869139
Atomization enthalpy at 298.15 K (kcal/mol): -1845.5497771571
Atomization free energy at 298.15 K (kcal/mol): -1694.8227428661