Molecule SMILES: NC(=O)CC1OC1C=O
Rotational constants A, B, C (GHz): 4.00892, 0.76601, 0.70685
Dipole moment mu (Debye): 3.7009
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1546.0305
Zero-point vibrational energy (Hartree): 0.121469
Internal energy at 0 K (Hartree): -475.038404
Internal energy at 298.15 K (Hartree): -475.028883
Enthalpy at 298.15 K (Hartree): -475.027939
Free energy at 298.15 K (Hartree): -475.074513
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1584.4821878151
Atomization energy at 298.15 K (kcal/mol): -1592.727656075
Atomization enthalpy at 298.15 K (kcal/mol): -1601.617576078
Atomization free energy at 298.15 K (kcal/mol): -1477.122300514