Molecule SMILES: NC1(CC(O)C1O)C#N
Rotational constants A, B, C (GHz): 2.86223, 1.27251, 1.16389
Dipole moment mu (Debye): 2.7452
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1098.8096
Zero-point vibrational energy (Hartree): 0.136761
Internal energy at 0 K (Hartree): -455.137945
Internal energy at 298.15 K (Hartree): -455.129425
Enthalpy at 298.15 K (Hartree): -455.128481
Free energy at 298.15 K (Hartree): -455.170673
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1634.674122689
Atomization energy at 298.15 K (kcal/mol): -1644.436280202
Atomization enthalpy at 298.15 K (kcal/mol): -1653.9191962101
Atomization free energy at 298.15 K (kcal/mol): -1518.455063326