Molecule SMILES: CC1N(C)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.42445, 1.62655, 1.038
Dipole moment mu (Debye): 1.1852
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1144.9182
Zero-point vibrational energy (Hartree): 0.148561
Internal energy at 0 K (Hartree): -435.339135
Internal energy at 298.15 K (Hartree): -435.330069
Enthalpy at 298.15 K (Hartree): -435.329124
Free energy at 298.15 K (Hartree): -435.37309
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -1748.651719904
Atomization energy at 298.15 K (kcal/mol): -1758.959810247
Atomization enthalpy at 298.15 K (kcal/mol): -1769.035094751
Atomization free energy at 298.15 K (kcal/mol): -1626.465049951