Molecule SMILES: CC(=O)Cc1c[nH]nn1
Rotational constants A, B, C (GHz): 4.83508, 0.94912, 0.81433
Dipole moment mu (Debye): 2.3799
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1357.5235
Zero-point vibrational energy (Hartree): 0.124144
Internal energy at 0 K (Hartree): -434.090464
Internal energy at 298.15 K (Hartree): -434.081998
Enthalpy at 298.15 K (Hartree): -434.081054
Free energy at 298.15 K (Hartree): -434.125006
Heat capacity at 298.15 K (cal/mol K): 29.883
Atomization energy at 0 K (kcal/mol): -1592.9510492791
Atomization energy at 298.15 K (kcal/mol): -1601.858539534
Atomization enthalpy at 298.15 K (kcal/mol): -1610.748459537
Atomization free energy at 298.15 K (kcal/mol): -1484.5036888811