Molecule SMILES: Cc1cn[nH]c1CC=O
Rotational constants A, B, C (GHz): 2.88072, 1.15483, 0.88126
Dipole moment mu (Debye): 2.5748
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1291.8512
Zero-point vibrational energy (Hartree): 0.135879
Internal energy at 0 K (Hartree): -418.043691
Internal energy at 298.15 K (Hartree): -418.034649
Enthalpy at 298.15 K (Hartree): -418.033705
Free energy at 298.15 K (Hartree): -418.07974
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1712.2047421661
Atomization energy at 298.15 K (kcal/mol): -1721.6399674901
Atomization enthalpy at 298.15 K (kcal/mol): -1731.122883498
Atomization free energy at 298.15 K (kcal/mol): -1598.3256638641