Molecule SMILES: CC1NC11C=CNC1=O
Rotational constants A, B, C (GHz): 2.77523, 1.52959, 1.14139
Dipole moment mu (Debye): 2.832
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1085.6502
Zero-point vibrational energy (Hartree): 0.137063
Internal energy at 0 K (Hartree): -418.033754
Internal energy at 298.15 K (Hartree): -418.025641
Enthalpy at 298.15 K (Hartree): -418.024697
Free energy at 298.15 K (Hartree): -418.066271
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1705.969185233
Atomization energy at 298.15 K (kcal/mol): -1715.9873664181
Atomization enthalpy at 298.15 K (kcal/mol): -1725.470282426
Atomization free energy at 298.15 K (kcal/mol): -1589.873745143