Molecule SMILES: C1C2N1CC21CC2NC12
Rotational constants A, B, C (GHz): 4.02727, 1.28127, 1.26415
Dipole moment mu (Debye): 2.2385
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1066.2552
Zero-point vibrational energy (Hartree): 0.161154
Internal energy at 0 K (Hartree): -381.968959
Internal energy at 298.15 K (Hartree): -381.961809
Enthalpy at 298.15 K (Hartree): -381.960865
Free energy at 298.15 K (Hartree): -382.000437
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1801.642972427
Atomization energy at 298.15 K (kcal/mol): -1814.0431777761
Atomization enthalpy at 298.15 K (kcal/mol): -1824.712085794
Atomization free energy at 298.15 K (kcal/mol): -1671.780612386