Molecule SMILES: N=C1OCC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.6184, 1.8296, 1.23808
Dipole moment mu (Debye): 4.8145
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 958.8502
Zero-point vibrational energy (Hartree): 0.102665
Internal energy at 0 K (Hartree): -473.860749
Internal energy at 298.15 K (Hartree): -473.853898
Enthalpy at 298.15 K (Hartree): -473.852953
Free energy at 298.15 K (Hartree): -473.892521
Heat capacity at 298.15 K (cal/mol K): 25.616
Atomization energy at 0 K (kcal/mol): -1473.344696334
Atomization energy at 298.15 K (kcal/mol): -1481.488508136
Atomization enthalpy at 298.15 K (kcal/mol): -1489.19180862
Atomization free energy at 298.15 K (kcal/mol): -1376.634264272