Molecule SMILES: CC(=O)n1cn[nH]c1=O
Rotational constants A, B, C (GHz): 2.87805, 1.59338, 1.03221
Dipole moment mu (Debye): 4.4042
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1069.5056
Zero-point vibrational energy (Hartree): 0.101179
Internal energy at 0 K (Hartree): -470.065715
Internal energy at 298.15 K (Hartree): -470.057673
Enthalpy at 298.15 K (Hartree): -470.056729
Free energy at 298.15 K (Hartree): -470.098929
Heat capacity at 298.15 K (cal/mol K): 28.715
Atomization energy at 0 K (kcal/mol): -1441.087596189
Atomization energy at 298.15 K (kcal/mol): -1448.483417263
Atomization enthalpy at 298.15 K (kcal/mol): -1456.187345256
Atomization free energy at 298.15 K (kcal/mol): -1344.921841939