Molecule SMILES: c1c[nH]c(c1O)CC=O
Rotational constants A, B, C (GHz): 2.93402, 1.21121, 0.91
Dipole moment mu (Debye): 2.3705
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1230.1837
Zero-point vibrational energy (Hartree): 0.123717
Internal energy at 0 K (Hartree): -437.92529
Internal energy at 298.15 K (Hartree): -437.916433
Enthalpy at 298.15 K (Hartree): -437.915489
Free energy at 298.15 K (Hartree): -437.96015
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1650.1779875521
Atomization energy at 298.15 K (kcal/mol): -1658.840749297
Atomization enthalpy at 298.15 K (kcal/mol): -1667.7306693
Atomization free energy at 298.15 K (kcal/mol): -1542.2903651821