Molecule SMILES: C1CC23NC2(C1)C1NC31
Rotational constants A, B, C (GHz): 3.12014, 1.682, 1.66556
Dipole moment mu (Debye): 2.0911
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 924.781
Zero-point vibrational energy (Hartree): 0.163284
Internal energy at 0 K (Hartree): -381.997072
Internal energy at 298.15 K (Hartree): -381.990401
Enthalpy at 298.15 K (Hartree): -381.989457
Free energy at 298.15 K (Hartree): -382.027693
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1819.284132944
Atomization energy at 298.15 K (kcal/mol): -1831.9849151041
Atomization enthalpy at 298.15 K (kcal/mol): -1842.653823122
Atomization free energy at 298.15 K (kcal/mol): -1688.88399769