Molecule SMILES: CC(=O)n1nnnn1
Rotational constants A, B, C (GHz): 5.19783, 1.76925, 1.33077
Dipole moment mu (Debye): 3.9923
Isotropic polarizability alpha (Bohr^3): 53.44
HOMO energy (Hartree): -0.3139
LUMO energy (Hartree): -0.1012
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 829.2697
Zero-point vibrational energy (Hartree): 0.071038
Internal energy at 0 K (Hartree): -426.862604
Internal energy at 298.15 K (Hartree): -426.855828
Enthalpy at 298.15 K (Hartree): -426.854883
Free energy at 298.15 K (Hartree): -426.894295
Heat capacity at 298.15 K (cal/mol K): 22.864
Atomization energy at 0 K (kcal/mol): -1056.949176713
Atomization energy at 298.15 K (kcal/mol): -1062.472510931
Atomization enthalpy at 298.15 K (kcal/mol): -1068.397450909
Atomization free energy at 298.15 K (kcal/mol): -981.965616267