Molecule SMILES: Cc1nc(oc(=O)n1)C
Rotational constants A, B, C (GHz): 2.0555, 1.90033, 0.9996
Dipole moment mu (Debye): 4.3888
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1139.815
Zero-point vibrational energy (Hartree): 0.111318
Internal energy at 0 K (Hartree): -454.028234
Internal energy at 298.15 K (Hartree): -454.019767
Enthalpy at 298.15 K (Hartree): -454.018823
Free energy at 298.15 K (Hartree): -454.061916
Heat capacity at 298.15 K (cal/mol K): 29.809
Atomization energy at 0 K (kcal/mol): -1566.172102704
Atomization energy at 298.15 K (kcal/mol): -1574.190412706
Atomization enthalpy at 298.15 K (kcal/mol): -1582.487336704
Atomization free energy at 298.15 K (kcal/mol): -1463.922648699