Molecule SMILES: OCC(O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.39911, 1.17098, 0.91395
Dipole moment mu (Debye): 2.6752
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1272.6957
Zero-point vibrational energy (Hartree): 0.135511
Internal energy at 0 K (Hartree): -455.11311
Internal energy at 298.15 K (Hartree): -455.103927
Enthalpy at 298.15 K (Hartree): -455.102983
Free energy at 298.15 K (Hartree): -455.147791
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1619.0899366741
Atomization energy at 298.15 K (kcal/mol): -1628.43605572
Atomization enthalpy at 298.15 K (kcal/mol): -1637.918971728
Atomization free energy at 298.15 K (kcal/mol): -1504.096402388