Molecule SMILES: CC12CC1N1CC1C2
Rotational constants A, B, C (GHz): 4.15809, 1.92861, 1.6479
Dipole moment mu (Debye): 1.4999
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 857.7589
Zero-point vibrational energy (Hartree): 0.167203
Internal energy at 0 K (Hartree): -327.891693
Internal energy at 298.15 K (Hartree): -327.884759
Enthalpy at 298.15 K (Hartree): -327.883815
Free energy at 298.15 K (Hartree): -327.922232
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1805.610084325
Atomization energy at 298.15 K (kcal/mol): -1818.145831618
Atomization enthalpy at 298.15 K (kcal/mol): -1828.815367145
Atomization free energy at 298.15 K (kcal/mol): -1677.9082377711