Molecule SMILES: C1NC11C2C3CCN2C13
Rotational constants A, B, C (GHz): 4.73127, 1.33266, 1.21003
Dipole moment mu (Debye): 2.5586
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1065.3557
Zero-point vibrational energy (Hartree): 0.162086
Internal energy at 0 K (Hartree): -381.973957
Internal energy at 298.15 K (Hartree): -381.967188
Enthalpy at 298.15 K (Hartree): -381.966244
Free energy at 298.15 K (Hartree): -382.004815
Heat capacity at 298.15 K (cal/mol K): 28.284
Atomization energy at 0 K (kcal/mol): -1804.779262409
Atomization energy at 298.15 K (kcal/mol): -1817.4185486871
Atomization enthalpy at 298.15 K (kcal/mol): -1828.087456705
Atomization free energy at 298.15 K (kcal/mol): -1674.527846788