Molecule SMILES: CC12CC1N1CC1(C)C2
Rotational constants A, B, C (GHz): 3.05495, 1.36651, 1.29901
Dipole moment mu (Debye): 1.4439
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1130.2641
Zero-point vibrational energy (Hartree): 0.194653
Internal energy at 0 K (Hartree): -367.195888
Internal energy at 298.15 K (Hartree): -367.1874
Enthalpy at 298.15 K (Hartree): -367.186456
Free energy at 298.15 K (Hartree): -367.228204
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -2092.304513718
Atomization energy at 298.15 K (kcal/mol): -2106.5313977661
Atomization enthalpy at 298.15 K (kcal/mol): -2118.979293799
Atomization free energy at 298.15 K (kcal/mol): -1943.2196704801