Molecule SMILES: CN(C)C(=N)C(=O)C=O
Rotational constants A, B, C (GHz): 2.22774, 1.34434, 1.13381
Dipole moment mu (Debye): 2.1291
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.1234
Electronic spatial extent r2 (Bohr^2): 1168.737
Zero-point vibrational energy (Hartree): 0.13249
Internal energy at 0 K (Hartree): -455.146989
Internal energy at 298.15 K (Hartree): -455.136615
Enthalpy at 298.15 K (Hartree): -455.135671
Free energy at 298.15 K (Hartree): -455.183413
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1640.349314085
Atomization energy at 298.15 K (kcal/mol): -1648.948069912
Atomization enthalpy at 298.15 K (kcal/mol): -1658.43098592
Atomization free energy at 298.15 K (kcal/mol): -1526.449527986