Molecule SMILES: CC(O)C(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.47116, 1.25893, 0.95275
Dipole moment mu (Debye): 2.172
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1311.8478
Zero-point vibrational energy (Hartree): 0.191601
Internal energy at 0 K (Hartree): -441.452356
Internal energy at 298.15 K (Hartree): -441.441688
Enthalpy at 298.15 K (Hartree): -441.440744
Free energy at 298.15 K (Hartree): -441.488208
Heat capacity at 298.15 K (cal/mol K): 39.743
Atomization energy at 0 K (kcal/mol): -1979.8887864041
Atomization energy at 298.15 K (kcal/mol): -1992.746445814
Atomization enthalpy at 298.15 K (kcal/mol): -2005.194341847
Atomization free energy at 298.15 K (kcal/mol): -1832.510767646