Molecule SMILES: CC(O)C12CC(C)C1N2
Rotational constants A, B, C (GHz): 3.41423, 1.02804, 0.96635
Dipole moment mu (Debye): 2.2418
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1356.7554
Zero-point vibrational energy (Hartree): 0.193201
Internal energy at 0 K (Hartree): -404.312764
Internal energy at 298.15 K (Hartree): -404.303031
Enthalpy at 298.15 K (Hartree): -404.302087
Free energy at 298.15 K (Hartree): -404.347138
Heat capacity at 298.15 K (cal/mol K): 36.912
Atomization energy at 0 K (kcal/mol): -2028.9694028391
Atomization energy at 298.15 K (kcal/mol): -2042.414410673
Atomization enthalpy at 298.15 K (kcal/mol): -2054.862306706
Atomization free energy at 298.15 K (kcal/mol): -1880.919949451