Molecule SMILES: CC1NC(CC1O)C#N
Rotational constants A, B, C (GHz): 2.89109, 1.20335, 0.9955
Dipole moment mu (Debye): 2.8579
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1225.9515
Zero-point vibrational energy (Hartree): 0.160099
Internal energy at 0 K (Hartree): -419.22132
Internal energy at 298.15 K (Hartree): -419.212157
Enthalpy at 298.15 K (Hartree): -419.211213
Free energy at 298.15 K (Hartree): -419.255976
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1823.325918413
Atomization energy at 298.15 K (kcal/mol): -1834.462320636
Atomization enthalpy at 298.15 K (kcal/mol): -1845.131228654
Atomization free energy at 298.15 K (kcal/mol): -1695.201758302