Molecule SMILES: NC1C2OCC2OC1=O
Rotational constants A, B, C (GHz): 2.62538, 1.79531, 1.27365
Dipole moment mu (Debye): 3.1485
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 975.3065
Zero-point vibrational energy (Hartree): 0.126277
Internal energy at 0 K (Hartree): -475.034803
Internal energy at 298.15 K (Hartree): -475.027393
Enthalpy at 298.15 K (Hartree): -475.026449
Free energy at 298.15 K (Hartree): -475.066918
Heat capacity at 298.15 K (cal/mol K): 28.052
Atomization energy at 0 K (kcal/mol): -1582.2225279061
Atomization energy at 298.15 K (kcal/mol): -1591.7926676651
Atomization enthalpy at 298.15 K (kcal/mol): -1600.682587668
Atomization free energy at 298.15 K (kcal/mol): -1472.356369659