Molecule SMILES: CC1C2N1C1CC21C
Rotational constants A, B, C (GHz): 4.651, 1.54174, 1.38893
Dipole moment mu (Debye): 1.4881
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 981.7889
Zero-point vibrational energy (Hartree): 0.164766
Internal energy at 0 K (Hartree): -327.847861
Internal energy at 298.15 K (Hartree): -327.840113
Enthalpy at 298.15 K (Hartree): -327.839169
Free energy at 298.15 K (Hartree): -327.879246
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1778.105109837
Atomization energy at 298.15 K (kcal/mol): -1790.130064804
Atomization enthalpy at 298.15 K (kcal/mol): -1800.799600331
Atomization free energy at 298.15 K (kcal/mol): -1650.9341358971