Molecule SMILES: CC1CC11N2CC1(C)C2
Rotational constants A, B, C (GHz): 2.73639, 1.37281, 1.25463
Dipole moment mu (Debye): 1.8275
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1163.32
Zero-point vibrational energy (Hartree): 0.193649
Internal energy at 0 K (Hartree): -367.126099
Internal energy at 298.15 K (Hartree): -367.117237
Enthalpy at 298.15 K (Hartree): -367.116293
Free energy at 298.15 K (Hartree): -367.159065
Heat capacity at 298.15 K (cal/mol K): 34.926
Atomization energy at 0 K (kcal/mol): -2048.511288117
Atomization energy at 298.15 K (kcal/mol): -2062.503483799
Atomization enthalpy at 298.15 K (kcal/mol): -2074.951379832
Atomization free energy at 298.15 K (kcal/mol): -1899.834325729