Molecule SMILES: OCC12CNC(=O)C1O2
Rotational constants A, B, C (GHz): 4.27522, 1.111, 0.98461
Dipole moment mu (Debye): 2.8115
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1170.4463
Zero-point vibrational energy (Hartree): 0.124775
Internal energy at 0 K (Hartree): -475.034458
Internal energy at 298.15 K (Hartree): -475.026338
Enthalpy at 298.15 K (Hartree): -475.025393
Free energy at 298.15 K (Hartree): -475.067523
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1582.006037301
Atomization energy at 298.15 K (kcal/mol): -1591.13064567
Atomization enthalpy at 298.15 K (kcal/mol): -1600.019938164
Atomization free energy at 298.15 K (kcal/mol): -1472.736012604