Molecule SMILES: C1CC2(C1)C1C3NC3C21
Rotational constants A, B, C (GHz): 3.88964, 1.35256, 1.19799
Dipole moment mu (Debye): 1.6
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1095.5731
Zero-point vibrational energy (Hartree): 0.171856
Internal energy at 0 K (Hartree): -365.905237
Internal energy at 298.15 K (Hartree): -365.897749
Enthalpy at 298.15 K (Hartree): -365.896805
Free energy at 298.15 K (Hartree): -365.937318
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1910.2610152731
Atomization energy at 298.15 K (kcal/mol): -1923.3383028331
Atomization enthalpy at 298.15 K (kcal/mol): -1934.600206856
Atomization free energy at 298.15 K (kcal/mol): -1774.3996691921