Molecule SMILES: CC1(C#N)C(N)C1O
Rotational constants A, B, C (GHz): 3.25155, 1.4971, 1.45412
Dipole moment mu (Debye): 4.9009
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 942.0939
Zero-point vibrational energy (Hartree): 0.130154
Internal energy at 0 K (Hartree): -379.913551
Internal energy at 298.15 K (Hartree): -379.904983
Enthalpy at 298.15 K (Hartree): -379.904039
Free energy at 298.15 K (Hartree): -379.946365
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1534.388771854
Atomization energy at 298.15 K (kcal/mol): -1543.2322561911
Atomization enthalpy at 298.15 K (kcal/mol): -1552.122803703
Atomization free energy at 298.15 K (kcal/mol): -1427.606820342