Molecule SMILES: CC(=O)n1cc[nH]c1=O
Rotational constants A, B, C (GHz): 2.86151, 1.58961, 1.02849
Dipole moment mu (Debye): 6.1652
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1089.4003
Zero-point vibrational energy (Hartree): 0.112677
Internal energy at 0 K (Hartree): -454.025707
Internal energy at 298.15 K (Hartree): -454.017518
Enthalpy at 298.15 K (Hartree): -454.016574
Free energy at 298.15 K (Hartree): -454.058885
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1564.5863874611
Atomization energy at 298.15 K (kcal/mol): -1572.779144965
Atomization enthalpy at 298.15 K (kcal/mol): -1581.076068963
Atomization free energy at 298.15 K (kcal/mol): -1462.02066892