Molecule SMILES: NC(=O)C1OC11COC1
Rotational constants A, B, C (GHz): 3.65315, 1.0816, 0.99165
Dipole moment mu (Debye): 4.651
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1206.7191
Zero-point vibrational energy (Hartree): 0.122959
Internal energy at 0 K (Hartree): -475.002769
Internal energy at 298.15 K (Hartree): -474.994168
Enthalpy at 298.15 K (Hartree): -474.993224
Free energy at 298.15 K (Hartree): -475.036662
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1562.1209046001
Atomization energy at 298.15 K (kcal/mol): -1570.94368114
Atomization enthalpy at 298.15 K (kcal/mol): -1579.833601143
Atomization free energy at 298.15 K (kcal/mol): -1453.370457355