Molecule SMILES: CC(O)CC1C(C)N1C
Rotational constants A, B, C (GHz): 2.69862, 0.97516, 0.83868
Dipole moment mu (Debye): 2.1731
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1515.439
Zero-point vibrational energy (Hartree): 0.214811
Internal energy at 0 K (Hartree): -405.518242
Internal energy at 298.15 K (Hartree): -405.507146
Enthalpy at 298.15 K (Hartree): -405.506202
Free energy at 298.15 K (Hartree): -405.554468
Heat capacity at 298.15 K (cal/mol K): 40.683
Atomization energy at 0 K (kcal/mol): -2157.5660772271
Atomization energy at 298.15 K (kcal/mol): -2171.932895782
Atomization enthalpy at 298.15 K (kcal/mol): -2185.566783825
Atomization free energy at 298.15 K (kcal/mol): -1997.307808735