Molecule SMILES: C1CC11C2CC1N1CC21
Rotational constants A, B, C (GHz): 3.02605, 1.79375, 1.47536
Dipole moment mu (Debye): 1.5588
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0975
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 962.2921
Zero-point vibrational energy (Hartree): 0.173578
Internal energy at 0 K (Hartree): -365.934942
Internal energy at 298.15 K (Hartree): -365.928152
Enthalpy at 298.15 K (Hartree): -365.927208
Free energy at 298.15 K (Hartree): -365.965599
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1928.901170118
Atomization energy at 298.15 K (kcal/mol): -1942.4164589601
Atomization enthalpy at 298.15 K (kcal/mol): -1953.678362983
Atomization free energy at 298.15 K (kcal/mol): -1792.1462512211