Molecule SMILES: CC12CC3CN3C1CO2
Rotational constants A, B, C (GHz): 2.81524, 1.79859, 1.43859
Dipole moment mu (Debye): 0.8884
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 981.8159
Zero-point vibrational energy (Hartree): 0.172597
Internal energy at 0 K (Hartree): -403.115857
Internal energy at 298.15 K (Hartree): -403.10837
Enthalpy at 298.15 K (Hartree): -403.107426
Free energy at 298.15 K (Hartree): -403.147274
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1905.75110809
Atomization energy at 298.15 K (kcal/mol): -1918.82839565
Atomization enthalpy at 298.15 K (kcal/mol): -1930.090299673
Atomization free energy at 298.15 K (kcal/mol): -1769.217072361