Molecule SMILES: C1CC23C1CC21CN3C1
Rotational constants A, B, C (GHz): 3.19547, 1.79656, 1.49053
Dipole moment mu (Debye): 1.8992
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 953.7271
Zero-point vibrational energy (Hartree): 0.172768
Internal energy at 0 K (Hartree): -365.848407
Internal energy at 298.15 K (Hartree): -365.841593
Enthalpy at 298.15 K (Hartree): -365.840649
Free energy at 298.15 K (Hartree): -365.879078
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1874.5996788031
Atomization energy at 298.15 K (kcal/mol): -1888.0999074291
Atomization enthalpy at 298.15 K (kcal/mol): -1899.361811452
Atomization free energy at 298.15 K (kcal/mol): -1737.8535450321