Molecule SMILES: Cc1c(noc1C=O)C
Rotational constants A, B, C (GHz): 3.24544, 1.2399, 0.90725
Dipole moment mu (Debye): 5.4462
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1239.3248
Zero-point vibrational energy (Hartree): 0.122403
Internal energy at 0 K (Hartree): -437.904232
Internal energy at 298.15 K (Hartree): -437.895318
Enthalpy at 298.15 K (Hartree): -437.894374
Free energy at 298.15 K (Hartree): -437.938252
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1636.96390303
Atomization energy at 298.15 K (kcal/mol): -1645.590896762
Atomization enthalpy at 298.15 K (kcal/mol): -1654.480816765
Atomization free energy at 298.15 K (kcal/mol): -1528.5491731