Molecule SMILES: C1C(CO1)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.37663, 1.31371, 0.96525
Dipole moment mu (Debye): 1.9065
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1198.422
Zero-point vibrational energy (Hartree): 0.123993
Internal energy at 0 K (Hartree): -475.035388
Internal energy at 298.15 K (Hartree): -475.026992
Enthalpy at 298.15 K (Hartree): -475.026048
Free energy at 298.15 K (Hartree): -475.069335
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1582.5896206711
Atomization energy at 298.15 K (kcal/mol): -1591.541036556
Atomization enthalpy at 298.15 K (kcal/mol): -1600.430956559
Atomization free energy at 298.15 K (kcal/mol): -1473.873058912