Molecule SMILES: CC12CC3(CN3)C1CO2
Rotational constants A, B, C (GHz): 3.12411, 1.39965, 1.17999
Dipole moment mu (Debye): 2.0941
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1118.2655
Zero-point vibrational energy (Hartree): 0.170857
Internal energy at 0 K (Hartree): -403.092377
Internal energy at 298.15 K (Hartree): -403.084124
Enthalpy at 298.15 K (Hartree): -403.08318
Free energy at 298.15 K (Hartree): -403.125087
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -1891.01719677
Atomization energy at 298.15 K (kcal/mol): -1903.613812436
Atomization enthalpy at 298.15 K (kcal/mol): -1914.875716459
Atomization free energy at 298.15 K (kcal/mol): -1755.2945301781