Molecule SMILES: CC1NC(=O)COC1=O
Rotational constants A, B, C (GHz): 2.8068, 1.42072, 1.08582
Dipole moment mu (Debye): 2.6894
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1095.7444
Zero-point vibrational energy (Hartree): 0.124799
Internal energy at 0 K (Hartree): -475.092064
Internal energy at 298.15 K (Hartree): -475.083712
Enthalpy at 298.15 K (Hartree): -475.082768
Free energy at 298.15 K (Hartree): -475.125703
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1618.154320755
Atomization energy at 298.15 K (kcal/mol): -1627.133347036
Atomization enthalpy at 298.15 K (kcal/mol): -1636.023267039
Atomization free energy at 298.15 K (kcal/mol): -1509.244486224