Molecule SMILES: CC12C3C1N1C3CC21
Rotational constants A, B, C (GHz): 4.03705, 2.37724, 2.08708
Dipole moment mu (Debye): 1.9172
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 732.7244
Zero-point vibrational energy (Hartree): 0.143876
Internal energy at 0 K (Hartree): -326.63963
Internal energy at 298.15 K (Hartree): -326.633555
Enthalpy at 298.15 K (Hartree): -326.632611
Free energy at 298.15 K (Hartree): -326.669381
Heat capacity at 298.15 K (cal/mol K): 25.042
Atomization energy at 0 K (kcal/mol): -1647.780903172
Atomization energy at 298.15 K (kcal/mol): -1659.078575208
Atomization enthalpy at 298.15 K (kcal/mol): -1668.562118725
Atomization free energy at 298.15 K (kcal/mol): -1532.955541298