Molecule SMILES: OCC12CC3CC1CN23
Rotational constants A, B, C (GHz): 3.20106, 1.55709, 1.37648
Dipole moment mu (Debye): 2.5637
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1008.4998
Zero-point vibrational energy (Hartree): 0.174023
Internal energy at 0 K (Hartree): -403.094232
Internal energy at 298.15 K (Hartree): -403.087071
Enthalpy at 298.15 K (Hartree): -403.086127
Free energy at 298.15 K (Hartree): -403.125652
Heat capacity at 298.15 K (cal/mol K): 29.775
Atomization energy at 0 K (kcal/mol): -1892.181225965
Atomization energy at 298.15 K (kcal/mol): -1905.4630814591
Atomization enthalpy at 298.15 K (kcal/mol): -1916.724985482
Atomization free energy at 298.15 K (kcal/mol): -1755.649072763