Molecule SMILES: CC(C)N(C=N)C(=O)C
Rotational constants A, B, C (GHz): 2.1188, 1.35106, 1.01433
Dipole moment mu (Debye): 2.1101
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1283.9401
Zero-point vibrational energy (Hartree): 0.181159
Internal energy at 0 K (Hartree): -420.450272
Internal energy at 298.15 K (Hartree): -420.439883
Enthalpy at 298.15 K (Hartree): -420.438939
Free energy at 298.15 K (Hartree): -420.485658
Heat capacity at 298.15 K (cal/mol K): 37.844
Atomization energy at 0 K (kcal/mol): -1966.652739067
Atomization energy at 298.15 K (kcal/mol): -1978.796920744
Atomization enthalpy at 298.15 K (kcal/mol): -1990.651820772
Atomization free energy at 298.15 K (kcal/mol): -1825.615698754