Molecule SMILES: Cc1[nH]c(cn1)C(=O)C
Rotational constants A, B, C (GHz): 4.12319, 1.0626, 0.85384
Dipole moment mu (Debye): 0.7591
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1332.8041
Zero-point vibrational energy (Hartree): 0.135986
Internal energy at 0 K (Hartree): -418.090105
Internal energy at 298.15 K (Hartree): -418.081068
Enthalpy at 298.15 K (Hartree): -418.080124
Free energy at 298.15 K (Hartree): -418.124982
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1741.329944892
Atomization energy at 298.15 K (kcal/mol): -1750.7683077611
Atomization enthalpy at 298.15 K (kcal/mol): -1760.251223769
Atomization free energy at 298.15 K (kcal/mol): -1626.715426042