Molecule SMILES: Cc1c(ocn1)OC=O
Rotational constants A, B, C (GHz): 3.23274, 1.18119, 0.9093
Dipole moment mu (Debye): 1.9555
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1209.7473
Zero-point vibrational energy (Hartree): 0.099922
Internal energy at 0 K (Hartree): -473.871922
Internal energy at 298.15 K (Hartree): -473.863699
Enthalpy at 298.15 K (Hartree): -473.862755
Free energy at 298.15 K (Hartree): -473.906303
Heat capacity at 298.15 K (cal/mol K): 28.18
Atomization energy at 0 K (kcal/mol): -1480.3558543911
Atomization energy at 298.15 K (kcal/mol): -1487.6387238451
Atomization enthalpy at 298.15 K (kcal/mol): -1495.3426518381
Atomization free energy at 298.15 K (kcal/mol): -1385.28259331