Molecule SMILES: CC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 4.04351, 2.39127, 2.10226
Dipole moment mu (Debye): 1.769
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 728.5601
Zero-point vibrational energy (Hartree): 0.143761
Internal energy at 0 K (Hartree): -326.633104
Internal energy at 298.15 K (Hartree): -326.627055
Enthalpy at 298.15 K (Hartree): -326.626111
Free energy at 298.15 K (Hartree): -326.662809
Heat capacity at 298.15 K (cal/mol K): 25.063
Atomization energy at 0 K (kcal/mol): -1643.685779438
Atomization energy at 298.15 K (kcal/mol): -1654.999766708
Atomization enthalpy at 298.15 K (kcal/mol): -1664.483310225
Atomization free energy at 298.15 K (kcal/mol): -1528.83155215