Molecule SMILES: CC(O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.30132, 1.43618, 1.08657
Dipole moment mu (Debye): 1.5043
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1109.1619
Zero-point vibrational energy (Hartree): 0.163596
Internal energy at 0 K (Hartree): -402.162369
Internal energy at 298.15 K (Hartree): -402.152888
Enthalpy at 298.15 K (Hartree): -402.151944
Free energy at 298.15 K (Hartree): -402.197018
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1702.1100048831
Atomization energy at 298.15 K (kcal/mol): -1713.046231735
Atomization enthalpy at 298.15 K (kcal/mol): -1723.715767262
Atomization free energy at 298.15 K (kcal/mol): -1576.475172975