Molecule SMILES: CCC(O)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.218, 0.9089, 0.75566
Dipole moment mu (Debye): 1.4588
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1556.7297
Zero-point vibrational energy (Hartree): 0.19207
Internal energy at 0 K (Hartree): -441.450977
Internal energy at 298.15 K (Hartree): -441.440155
Enthalpy at 298.15 K (Hartree): -441.43921
Free energy at 298.15 K (Hartree): -441.487601
Heat capacity at 298.15 K (cal/mol K): 38.926
Atomization energy at 0 K (kcal/mol): -1979.0234514931
Atomization energy at 298.15 K (kcal/mol): -1991.784474517
Atomization enthalpy at 298.15 K (kcal/mol): -2004.231743041
Atomization free energy at 298.15 K (kcal/mol): -1832.129869683