Molecule SMILES: c1[nH]c(c(n1)O)CC=O
Rotational constants A, B, C (GHz): 3.24763, 1.24606, 0.90673
Dipole moment mu (Debye): 1.7744
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1194.0026
Zero-point vibrational energy (Hartree): 0.113002
Internal energy at 0 K (Hartree): -453.996651
Internal energy at 298.15 K (Hartree): -453.988522
Enthalpy at 298.15 K (Hartree): -453.987577
Free energy at 298.15 K (Hartree): -454.030673
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1546.3534859571
Atomization energy at 298.15 K (kcal/mol): -1554.583894001
Atomization enthalpy at 298.15 K (kcal/mol): -1562.88019049
Atomization free energy at 298.15 K (kcal/mol): -1444.3173850121