Molecule SMILES: CC(O)C12CC3CC1N23
Rotational constants A, B, C (GHz): 3.45305, 1.3889, 1.15166
Dipole moment mu (Debye): 2.26
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1116.1359
Zero-point vibrational energy (Hartree): 0.171962
Internal energy at 0 K (Hartree): -403.094228
Internal energy at 298.15 K (Hartree): -403.086211
Enthalpy at 298.15 K (Hartree): -403.085267
Free energy at 298.15 K (Hartree): -403.126595
Heat capacity at 298.15 K (cal/mol K): 32.011
Atomization energy at 0 K (kcal/mol): -1892.1787159291
Atomization energy at 298.15 K (kcal/mol): -1904.923423719
Atomization enthalpy at 298.15 K (kcal/mol): -1916.185327742
Atomization free energy at 298.15 K (kcal/mol): -1756.24081375