Molecule SMILES: C(CC(=O)N)CO
Rotational constants A, B, C (GHz): 7.94292, 1.05193, 0.95777
Dipole moment mu (Debye): 4.6
Isotropic polarizability alpha (Bohr^3): 57.85
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1158.8734
Zero-point vibrational energy (Hartree): 0.135165
Internal energy at 0 K (Hartree): -362.944759
Internal energy at 298.15 K (Hartree): -362.935797
Enthalpy at 298.15 K (Hartree): -362.934853
Free energy at 298.15 K (Hartree): -362.979581
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1469.748442255
Atomization energy at 298.15 K (kcal/mol): -1478.344060537
Atomization enthalpy at 298.15 K (kcal/mol): -1487.235235558
Atomization free energy at 298.15 K (kcal/mol): -1366.720249581