Molecule SMILES: CC1NC(=O)N(C)C1=N
Rotational constants A, B, C (GHz): 2.33295, 1.69978, 1.06288
Dipole moment mu (Debye): 1.0731
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1133.2918
Zero-point vibrational energy (Hartree): 0.148685
Internal energy at 0 K (Hartree): -435.341336
Internal energy at 298.15 K (Hartree): -435.332256
Enthalpy at 298.15 K (Hartree): -435.331312
Free energy at 298.15 K (Hartree): -435.375224
Heat capacity at 298.15 K (cal/mol K): 33
Atomization energy at 0 K (kcal/mol): -1750.032867213
Atomization energy at 298.15 K (kcal/mol): -1760.33217243
Atomization enthalpy at 298.15 K (kcal/mol): -1770.4080844431
Atomization free energy at 298.15 K (kcal/mol): -1627.804154157