Molecule SMILES: OC(C#N)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.15173, 0.93447, 0.93241
Dipole moment mu (Debye): 3.854
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1323.988
Zero-point vibrational energy (Hartree): 0.135092
Internal energy at 0 K (Hartree): -455.112155
Internal energy at 298.15 K (Hartree): -455.102788
Enthalpy at 298.15 K (Hartree): -455.101844
Free energy at 298.15 K (Hartree): -455.146819
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1618.490665579
Atomization energy at 298.15 K (kcal/mol): -1627.721322969
Atomization enthalpy at 298.15 K (kcal/mol): -1637.204238977
Atomization free energy at 298.15 K (kcal/mol): -1503.48646364