Molecule SMILES: Cn1cnc(n1)N(C)C
Rotational constants A, B, C (GHz): 3.91423, 1.12855, 0.89473
Dipole moment mu (Debye): 1.8766
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1324.0119
Zero-point vibrational energy (Hartree): 0.160237
Internal energy at 0 K (Hartree): -415.410803
Internal energy at 298.15 K (Hartree): -415.401339
Enthalpy at 298.15 K (Hartree): -415.400395
Free energy at 298.15 K (Hartree): -415.445372
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1781.353096421
Atomization energy at 298.15 K (kcal/mol): -1792.299990926
Atomization enthalpy at 298.15 K (kcal/mol): -1802.968898944
Atomization free energy at 298.15 K (kcal/mol): -1652.814152861