Molecule SMILES: OC1C2NCC2OC1=O
Rotational constants A, B, C (GHz): 2.62793, 1.78066, 1.26129
Dipole moment mu (Debye): 5.8551
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 979.1373
Zero-point vibrational energy (Hartree): 0.126389
Internal energy at 0 K (Hartree): -475.032058
Internal energy at 298.15 K (Hartree): -475.0248
Enthalpy at 298.15 K (Hartree): -475.023856
Free energy at 298.15 K (Hartree): -475.064181
Heat capacity at 298.15 K (cal/mol K): 27.889
Atomization energy at 0 K (kcal/mol): -1580.5000157011
Atomization energy at 298.15 K (kcal/mol): -1590.165536828
Atomization enthalpy at 298.15 K (kcal/mol): -1599.055456831
Atomization free energy at 298.15 K (kcal/mol): -1470.638877526