Molecule SMILES: N=C1OC2COC(=O)C12
Rotational constants A, B, C (GHz): 2.61171, 1.84381, 1.2332
Dipole moment mu (Debye): 4.9402
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 959.5915
Zero-point vibrational energy (Hartree): 0.102496
Internal energy at 0 K (Hartree): -473.857421
Internal energy at 298.15 K (Hartree): -473.850566
Enthalpy at 298.15 K (Hartree): -473.849621
Free energy at 298.15 K (Hartree): -473.889166
Heat capacity at 298.15 K (cal/mol K): 25.698
Atomization energy at 0 K (kcal/mol): -1471.256346382
Atomization energy at 298.15 K (kcal/mol): -1479.397648148
Atomization enthalpy at 298.15 K (kcal/mol): -1487.100948632
Atomization free energy at 298.15 K (kcal/mol): -1374.528971577