Molecule SMILES: Cc1[nH]c(c(n1)O)C=O
Rotational constants A, B, C (GHz): 3.84897, 1.21705, 0.93
Dipole moment mu (Debye): 5.7269
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1193.9005
Zero-point vibrational energy (Hartree): 0.113182
Internal energy at 0 K (Hartree): -454.018997
Internal energy at 298.15 K (Hartree): -454.010747
Enthalpy at 298.15 K (Hartree): -454.009803
Free energy at 298.15 K (Hartree): -454.053192
Heat capacity at 298.15 K (cal/mol K): 29.494
Atomization energy at 0 K (kcal/mol): -1560.3758020711
Atomization energy at 298.15 K (kcal/mol): -1568.530281526
Atomization enthalpy at 298.15 K (kcal/mol): -1576.827205524
Atomization free energy at 298.15 K (kcal/mol): -1458.448260183