Molecule SMILES: O=C1NCC2C3CN2C13
Rotational constants A, B, C (GHz): 3.17946, 1.73707, 1.29976
Dipole moment mu (Debye): 4.178
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 964.4775
Zero-point vibrational energy (Hartree): 0.139947
Internal energy at 0 K (Hartree): -417.972803
Internal energy at 298.15 K (Hartree): -417.966201
Enthalpy at 298.15 K (Hartree): -417.965256
Free energy at 298.15 K (Hartree): -418.003781
Heat capacity at 298.15 K (cal/mol K): 26.672
Atomization energy at 0 K (kcal/mol): -1667.721884174
Atomization energy at 298.15 K (kcal/mol): -1678.6882314581
Atomization enthalpy at 298.15 K (kcal/mol): -1688.170519957
Atomization free energy at 298.15 K (kcal/mol): -1550.6607077331