Molecule SMILES: CNC12C3NC(C13)C2=O
Rotational constants A, B, C (GHz): 2.62873, 1.64658, 1.24917
Dipole moment mu (Debye): 3.2924
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1036.7765
Zero-point vibrational energy (Hartree): 0.136521
Internal energy at 0 K (Hartree): -417.933413
Internal energy at 298.15 K (Hartree): -417.925464
Enthalpy at 298.15 K (Hartree): -417.924519
Free energy at 298.15 K (Hartree): -417.966119
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1643.004304664
Atomization energy at 298.15 K (kcal/mol): -1653.125397325
Atomization enthalpy at 298.15 K (kcal/mol): -1662.607685824
Atomization free energy at 298.15 K (kcal/mol): -1527.027463775