Molecule SMILES: N=COC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.27542, 1.20522, 1.08071
Dipole moment mu (Debye): 5.5654
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1112.7217
Zero-point vibrational energy (Hartree): 0.099934
Internal energy at 0 K (Hartree): -473.797203
Internal energy at 298.15 K (Hartree): -473.789538
Enthalpy at 298.15 K (Hartree): -473.788594
Free energy at 298.15 K (Hartree): -473.830398
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1433.4690094201
Atomization energy at 298.15 K (kcal/mol): -1441.102028896
Atomization enthalpy at 298.15 K (kcal/mol): -1448.805956889
Atomization free energy at 298.15 K (kcal/mol): -1337.651522665