Molecule SMILES: CC12CC3C1N3CCC2
Rotational constants A, B, C (GHz): 2.53884, 1.85317, 1.40122
Dipole moment mu (Debye): 1.1877
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1030.8389
Zero-point vibrational energy (Hartree): 0.19682
Internal energy at 0 K (Hartree): -367.185685
Internal energy at 298.15 K (Hartree): -367.178035
Enthalpy at 298.15 K (Hartree): -367.177091
Free energy at 298.15 K (Hartree): -367.217098
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -2085.902039391
Atomization energy at 298.15 K (kcal/mol): -2100.6547759811
Atomization enthalpy at 298.15 K (kcal/mol): -2113.102672014
Atomization free energy at 298.15 K (kcal/mol): -1936.2505555261