Molecule SMILES: C1CC1C12CC1C1NC21
Rotational constants A, B, C (GHz): 3.42928, 1.28685, 1.16282
Dipole moment mu (Debye): 1.5901
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1139.8331
Zero-point vibrational energy (Hartree): 0.171715
Internal energy at 0 K (Hartree): -365.906312
Internal energy at 298.15 K (Hartree): -365.898633
Enthalpy at 298.15 K (Hartree): -365.897689
Free energy at 298.15 K (Hartree): -365.938554
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1910.9355874481
Atomization energy at 298.15 K (kcal/mol): -1923.8930207891
Atomization enthalpy at 298.15 K (kcal/mol): -1935.154924812
Atomization free energy at 298.15 K (kcal/mol): -1775.1752703161