Molecule SMILES: NC1(CO)COC1=O
Rotational constants A, B, C (GHz): 2.86084, 1.92874, 1.58134
Dipole moment mu (Debye): 2.1627
Isotropic polarizability alpha (Bohr^3): 56.71
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 851.361
Zero-point vibrational energy (Hartree): 0.119252
Internal energy at 0 K (Hartree): -436.946143
Internal energy at 298.15 K (Hartree): -436.938317
Enthalpy at 298.15 K (Hartree): -436.937373
Free energy at 298.15 K (Hartree): -436.978303
Heat capacity at 298.15 K (cal/mol K): 28.542
Atomization energy at 0 K (kcal/mol): -1430.435630914
Atomization energy at 298.15 K (kcal/mol): -1438.855546676
Atomization enthalpy at 298.15 K (kcal/mol): -1447.153098183
Atomization free energy at 298.15 K (kcal/mol): -1329.724828977