Molecule SMILES: C(COCC(=O)N)O
Rotational constants A, B, C (GHz): 3.61004, 1.39541, 1.09856
Dipole moment mu (Debye): 4.382
Isotropic polarizability alpha (Bohr^3): 62.69
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1075.7801
Zero-point vibrational energy (Hartree): 0.141637
Internal energy at 0 K (Hartree): -438.152682
Internal energy at 298.15 K (Hartree): -438.143822
Enthalpy at 298.15 K (Hartree): -438.142878
Free energy at 298.15 K (Hartree): -438.18704
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1559.6980923511
Atomization energy at 298.15 K (kcal/mol): -1569.246269295
Atomization enthalpy at 298.15 K (kcal/mol): -1578.729812812
Atomization free energy at 298.15 K (kcal/mol): -1446.995593424