Molecule SMILES: NC(=O)C(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.99361, 0.86111, 0.75726
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1460.2164
Zero-point vibrational energy (Hartree): 0.122161
Internal energy at 0 K (Hartree): -475.045026
Internal energy at 298.15 K (Hartree): -475.035741
Enthalpy at 298.15 K (Hartree): -475.034797
Free energy at 298.15 K (Hartree): -475.080836
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1588.6375524131
Atomization energy at 298.15 K (kcal/mol): -1597.031112797
Atomization enthalpy at 298.15 K (kcal/mol): -1605.9210328001
Atomization free energy at 298.15 K (kcal/mol): -1481.090039921