Molecule SMILES: CN1C(C#N)C1(C)CO
Rotational constants A, B, C (GHz): 2.91242, 1.10795, 1.01724
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1246.4328
Zero-point vibrational energy (Hartree): 0.157231
Internal energy at 0 K (Hartree): -419.188034
Internal energy at 298.15 K (Hartree): -419.177954
Enthalpy at 298.15 K (Hartree): -419.177009
Free energy at 298.15 K (Hartree): -419.222981
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -1802.438653839
Atomization energy at 298.15 K (kcal/mol): -1812.999630309
Atomization enthalpy at 298.15 K (kcal/mol): -1823.667910818
Atomization free energy at 298.15 K (kcal/mol): -1674.497098847