Molecule SMILES: O=CN1C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.38568, 1.82919, 1.41307
Dipole moment mu (Debye): 6.0163
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 927.5824
Zero-point vibrational energy (Hartree): 0.101426
Internal energy at 0 K (Hartree): -473.845986
Internal energy at 298.15 K (Hartree): -473.83873
Enthalpy at 298.15 K (Hartree): -473.837786
Free energy at 298.15 K (Hartree): -473.878191
Heat capacity at 298.15 K (cal/mol K): 26.314
Atomization energy at 0 K (kcal/mol): -1464.080780967
Atomization energy at 298.15 K (kcal/mol): -1471.970451624
Atomization enthalpy at 298.15 K (kcal/mol): -1479.674379617
Atomization free energy at 298.15 K (kcal/mol): -1367.642060302