Molecule SMILES: CC(C(O)CO)N1CC1
Rotational constants A, B, C (GHz): 2.80285, 0.96859, 0.9036
Dipole moment mu (Debye): 3.5946
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1421.9161
Zero-point vibrational energy (Hartree): 0.193095
Internal energy at 0 K (Hartree): -441.442528
Internal energy at 298.15 K (Hartree): -441.43245
Enthalpy at 298.15 K (Hartree): -441.431506
Free energy at 298.15 K (Hartree): -441.478113
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -1973.7216279521
Atomization energy at 298.15 K (kcal/mol): -1986.949517672
Atomization enthalpy at 298.15 K (kcal/mol): -1999.397413705
Atomization free energy at 298.15 K (kcal/mol): -1826.176064291