Molecule SMILES: COC1CNC(=O)C1=O
Rotational constants A, B, C (GHz): 3.1463, 1.28354, 0.94349
Dipole moment mu (Debye): 4.9291
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1193.5328
Zero-point vibrational energy (Hartree): 0.124052
Internal energy at 0 K (Hartree): -475.054726
Internal energy at 298.15 K (Hartree): -475.046098
Enthalpy at 298.15 K (Hartree): -475.045154
Free energy at 298.15 K (Hartree): -475.088601
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1594.7243897131
Atomization energy at 298.15 K (kcal/mol): -1603.53022351
Atomization enthalpy at 298.15 K (kcal/mol): -1612.4201435131
Atomization free energy at 298.15 K (kcal/mol): -1485.962647306