Molecule SMILES: CC1NC11C2C3CN2C13
Rotational constants A, B, C (GHz): 4.45406, 1.21533, 1.12071
Dipole moment mu (Debye): 2.6526
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1146.7273
Zero-point vibrational energy (Hartree): 0.159814
Internal energy at 0 K (Hartree): -381.936348
Internal energy at 298.15 K (Hartree): -381.928827
Enthalpy at 298.15 K (Hartree): -381.927883
Free energy at 298.15 K (Hartree): -381.96819
Heat capacity at 298.15 K (cal/mol K): 30.039
Atomization energy at 0 K (kcal/mol): -1781.179276428
Atomization energy at 298.15 K (kcal/mol): -1793.3466759381
Atomization enthalpy at 298.15 K (kcal/mol): -1804.015583956
Atomization free energy at 298.15 K (kcal/mol): -1651.545329663