Molecule SMILES: CN1C2C3(C)CC3C12C
Rotational constants A, B, C (GHz): 2.35825, 1.53101, 1.24355
Dipole moment mu (Debye): 0.8231
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1163.882
Zero-point vibrational energy (Hartree): 0.19205
Internal energy at 0 K (Hartree): -367.126204
Internal energy at 298.15 K (Hartree): -367.116793
Enthalpy at 298.15 K (Hartree): -367.115849
Free energy at 298.15 K (Hartree): -367.15954
Heat capacity at 298.15 K (cal/mol K): 36.675
Atomization energy at 0 K (kcal/mol): -2048.577176562
Atomization energy at 298.15 K (kcal/mol): -2062.224869803
Atomization enthalpy at 298.15 K (kcal/mol): -2074.672765836
Atomization free energy at 298.15 K (kcal/mol): -1900.132392504