Molecule SMILES: Cc1[nH]c(=O)nc(n1)C
Rotational constants A, B, C (GHz): 1.98178, 1.90411, 0.9829
Dipole moment mu (Debye): 4.9287
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1167.3405
Zero-point vibrational energy (Hartree): 0.124756
Internal energy at 0 K (Hartree): -434.160072
Internal energy at 298.15 K (Hartree): -434.151567
Enthalpy at 298.15 K (Hartree): -434.150623
Free energy at 298.15 K (Hartree): -434.193766
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1636.630695751
Atomization energy at 298.15 K (kcal/mol): -1645.513713155
Atomization enthalpy at 298.15 K (kcal/mol): -1654.403633158
Atomization free energy at 298.15 K (kcal/mol): -1527.651207721