Molecule SMILES: CC1=NCC(N)C(=O)O1
Rotational constants A, B, C (GHz): 2.40291, 1.56758, 1.18379
Dipole moment mu (Debye): 3.0311
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1088.9577
Zero-point vibrational energy (Hartree): 0.136161
Internal energy at 0 K (Hartree): -455.188548
Internal energy at 298.15 K (Hartree): -455.179817
Enthalpy at 298.15 K (Hartree): -455.178873
Free energy at 298.15 K (Hartree): -455.22197
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -1666.4279606161
Atomization energy at 298.15 K (kcal/mol): -1676.0577137301
Atomization enthalpy at 298.15 K (kcal/mol): -1685.540629738
Atomization free energy at 298.15 K (kcal/mol): -1550.644392499