Molecule SMILES: Cc1[nH]c(cn1)C=O
Rotational constants A, B, C (GHz): 6.92077, 1.27029, 1.08053
Dipole moment mu (Debye): 4.9693
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1037.336
Zero-point vibrational energy (Hartree): 0.107891
Internal energy at 0 K (Hartree): -378.783702
Internal energy at 298.15 K (Hartree): -378.776226
Enthalpy at 298.15 K (Hartree): -378.775282
Free energy at 298.15 K (Hartree): -378.816288
Heat capacity at 298.15 K (cal/mol K): 26.04
Atomization energy at 0 K (kcal/mol): -1453.249975627
Atomization energy at 298.15 K (kcal/mol): -1461.001594304
Atomization enthalpy at 298.15 K (kcal/mol): -1468.706149806
Atomization free energy at 298.15 K (kcal/mol): -1359.695913835