Molecule SMILES: CC(C)(O)C(O)C1CN1
Rotational constants A, B, C (GHz): 2.68683, 1.13815, 1.04578
Dipole moment mu (Debye): 2.1138
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1285.9795
Zero-point vibrational energy (Hartree): 0.191733
Internal energy at 0 K (Hartree): -441.454429
Internal energy at 298.15 K (Hartree): -441.443912
Enthalpy at 298.15 K (Hartree): -441.442968
Free energy at 298.15 K (Hartree): -441.4894
Heat capacity at 298.15 K (cal/mol K): 39.683
Atomization energy at 0 K (kcal/mol): -1981.1896125611
Atomization energy at 298.15 K (kcal/mol): -1994.14202583
Atomization enthalpy at 298.15 K (kcal/mol): -2006.589921863
Atomization free energy at 298.15 K (kcal/mol): -1833.258758374