Molecule SMILES: Cc1[nH]c(cn1)CC=O
Rotational constants A, B, C (GHz): 3.33601, 1.14172, 0.86671
Dipole moment mu (Debye): 2.9958
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1301.5943
Zero-point vibrational energy (Hartree): 0.135853
Internal energy at 0 K (Hartree): -418.069106
Internal energy at 298.15 K (Hartree): -418.060359
Enthalpy at 298.15 K (Hartree): -418.059415
Free energy at 298.15 K (Hartree): -418.103591
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1728.152883401
Atomization energy at 298.15 K (kcal/mol): -1737.7732238801
Atomization enthalpy at 298.15 K (kcal/mol): -1747.256139888
Atomization free energy at 298.15 K (kcal/mol): -1613.292381023