Molecule SMILES: CC(O)C1NC1(C)CO
Rotational constants A, B, C (GHz): 2.4428, 1.02733, 0.92797
Dipole moment mu (Debye): 2.9755
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1416.189
Zero-point vibrational energy (Hartree): 0.19148
Internal energy at 0 K (Hartree): -441.457916
Internal energy at 298.15 K (Hartree): -441.446834
Enthalpy at 298.15 K (Hartree): -441.445889
Free energy at 298.15 K (Hartree): -441.494271
Heat capacity at 298.15 K (cal/mol K): 39.949
Atomization energy at 0 K (kcal/mol): -1983.3777364441
Atomization energy at 298.15 K (kcal/mol): -1995.9756071281
Atomization enthalpy at 298.15 K (kcal/mol): -2008.422875652
Atomization free energy at 298.15 K (kcal/mol): -1836.3153547131