Molecule SMILES: OCC1(O)C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.9921, 1.24931, 1.11259
Dipole moment mu (Debye): 3.8319
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1109.0881
Zero-point vibrational energy (Hartree): 0.123446
Internal energy at 0 K (Hartree): -474.99809
Internal energy at 298.15 K (Hartree): -474.989766
Enthalpy at 298.15 K (Hartree): -474.988822
Free energy at 298.15 K (Hartree): -475.030958
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1559.184789989
Atomization energy at 298.15 K (kcal/mol): -1568.181386522
Atomization enthalpy at 298.15 K (kcal/mol): -1577.071306525
Atomization free energy at 298.15 K (kcal/mol): -1449.791146019