Molecule SMILES: C1CC23C1C1C2CCN31
Rotational constants A, B, C (GHz): 3.71956, 1.55888, 1.49399
Dipole moment mu (Debye): 1.538
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 977.7628
Zero-point vibrational energy (Hartree): 0.173474
Internal energy at 0 K (Hartree): -365.885656
Internal energy at 298.15 K (Hartree): -365.879035
Enthalpy at 298.15 K (Hartree): -365.878091
Free energy at 298.15 K (Hartree): -365.916158
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1897.973761544
Atomization energy at 298.15 K (kcal/mol): -1911.5950994071
Atomization enthalpy at 298.15 K (kcal/mol): -1922.85700343
Atomization free energy at 298.15 K (kcal/mol): -1761.1215787521