Molecule SMILES: NC(C#N)C1OC1CO
Rotational constants A, B, C (GHz): 4.37854, 0.83906, 0.77295
Dipole moment mu (Debye): 2.0773
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1439.5636
Zero-point vibrational energy (Hartree): 0.135275
Internal energy at 0 K (Hartree): -455.112608
Internal energy at 298.15 K (Hartree): -455.103084
Enthalpy at 298.15 K (Hartree): -455.10214
Free energy at 298.15 K (Hartree): -455.147725
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1618.774927156
Atomization energy at 298.15 K (kcal/mol): -1627.907065633
Atomization enthalpy at 298.15 K (kcal/mol): -1637.389981641
Atomization free energy at 298.15 K (kcal/mol): -1504.054986794