Molecule SMILES: OC1C2COC1C(=O)N2
Rotational constants A, B, C (GHz): 3.05882, 1.51688, 1.47996
Dipole moment mu (Debye): 3.4215
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 936.8372
Zero-point vibrational energy (Hartree): 0.126789
Internal energy at 0 K (Hartree): -475.047316
Internal energy at 298.15 K (Hartree): -475.040318
Enthalpy at 298.15 K (Hartree): -475.039374
Free energy at 298.15 K (Hartree): -475.078467
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1590.0745480231
Atomization energy at 298.15 K (kcal/mol): -1599.9032214901
Atomization enthalpy at 298.15 K (kcal/mol): -1608.7931414931
Atomization free energy at 298.15 K (kcal/mol): -1479.6034711