Molecule SMILES: CC12CC3CN1CC2O3
Rotational constants A, B, C (GHz): 2.58475, 1.99434, 1.79917
Dipole moment mu (Debye): 0.8868
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 903.4365
Zero-point vibrational energy (Hartree): 0.174077
Internal energy at 0 K (Hartree): -403.133237
Internal energy at 298.15 K (Hartree): -403.126421
Enthalpy at 298.15 K (Hartree): -403.125477
Free energy at 298.15 K (Hartree): -403.163838
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1916.65721451
Atomization energy at 298.15 K (kcal/mol): -1930.1555606091
Atomization enthalpy at 298.15 K (kcal/mol): -1941.417464632
Atomization free energy at 298.15 K (kcal/mol): -1779.6111314371