Molecule SMILES: CC1C2C3C1N2C31CC1
Rotational constants A, B, C (GHz): 5.31966, 1.11545, 1.10057
Dipole moment mu (Debye): 1.6727
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1196.6256
Zero-point vibrational energy (Hartree): 0.170888
Internal energy at 0 K (Hartree): -365.897142
Internal energy at 298.15 K (Hartree): -365.889464
Enthalpy at 298.15 K (Hartree): -365.88852
Free energy at 298.15 K (Hartree): -365.928892
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1905.181329918
Atomization energy at 298.15 K (kcal/mol): -1918.139390768
Atomization enthalpy at 298.15 K (kcal/mol): -1929.401294791
Atomization free energy at 298.15 K (kcal/mol): -1769.1122783581