Molecule SMILES: C1COC(=O)CN1C=O
Rotational constants A, B, C (GHz): 2.8267, 1.30311, 0.95148
Dipole moment mu (Debye): 4.9553
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1177.4006
Zero-point vibrational energy (Hartree): 0.125309
Internal energy at 0 K (Hartree): -475.080233
Internal energy at 298.15 K (Hartree): -475.072191
Enthalpy at 298.15 K (Hartree): -475.071247
Free energy at 298.15 K (Hartree): -475.113888
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1610.7302617761
Atomization energy at 298.15 K (kcal/mol): -1619.903815847
Atomization enthalpy at 298.15 K (kcal/mol): -1628.7937358501
Atomization free energy at 298.15 K (kcal/mol): -1501.830467389