Molecule SMILES: C1COC(=O)CC(=O)N1
Rotational constants A, B, C (GHz): 2.26429, 1.66247, 1.04807
Dipole moment mu (Debye): 5.7347
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1098.0101
Zero-point vibrational energy (Hartree): 0.125552
Internal energy at 0 K (Hartree): -475.082736
Internal energy at 298.15 K (Hartree): -475.074679
Enthalpy at 298.15 K (Hartree): -475.073735
Free energy at 298.15 K (Hartree): -475.116227
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1612.3009168031
Atomization energy at 298.15 K (kcal/mol): -1621.4650582391
Atomization enthalpy at 298.15 K (kcal/mol): -1630.3549782421
Atomization free energy at 298.15 K (kcal/mol): -1503.29821094