Molecule SMILES: C(C#N)NCC(=O)CO
Rotational constants A, B, C (GHz): 5.33313, 0.63191, 0.5961
Dipole moment mu (Debye): 3.9521
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1783.5761
Zero-point vibrational energy (Hartree): 0.134032
Internal energy at 0 K (Hartree): -455.150755
Internal energy at 298.15 K (Hartree): -455.140803
Enthalpy at 298.15 K (Hartree): -455.139859
Free energy at 298.15 K (Hartree): -455.187366
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1642.7125129791
Atomization energy at 298.15 K (kcal/mol): -1651.576077604
Atomization enthalpy at 298.15 K (kcal/mol): -1661.058993612
Atomization free energy at 298.15 K (kcal/mol): -1528.930071063