Molecule SMILES: CC(CO)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.61366, 0.85485, 0.8026
Dipole moment mu (Debye): 2.2526
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1508.1164
Zero-point vibrational energy (Hartree): 0.192755
Internal energy at 0 K (Hartree): -441.445773
Internal energy at 298.15 K (Hartree): -441.43517
Enthalpy at 298.15 K (Hartree): -441.434226
Free energy at 298.15 K (Hartree): -441.481609
Heat capacity at 298.15 K (cal/mol K): 38.508
Atomization energy at 0 K (kcal/mol): -1975.757894657
Atomization energy at 298.15 K (kcal/mol): -1988.656342152
Atomization enthalpy at 298.15 K (kcal/mol): -2001.104238185
Atomization free energy at 298.15 K (kcal/mol): -1828.369835755