Molecule SMILES: C1NC11CC2CN3C2C13
Rotational constants A, B, C (GHz): 3.44811, 1.56339, 1.44675
Dipole moment mu (Debye): 0.5215
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 970.1349
Zero-point vibrational energy (Hartree): 0.162621
Internal energy at 0 K (Hartree): -382.002016
Internal energy at 298.15 K (Hartree): -381.995291
Enthalpy at 298.15 K (Hartree): -381.994347
Free energy at 298.15 K (Hartree): -382.032908
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1822.3865374401
Atomization energy at 298.15 K (kcal/mol): -1835.0534341141
Atomization enthalpy at 298.15 K (kcal/mol): -1845.722342132
Atomization free energy at 298.15 K (kcal/mol): -1692.1564571251