Molecule SMILES: c1c(c[nH]c1O)CC=O
Rotational constants A, B, C (GHz): 4.89446, 0.80957, 0.75575
Dipole moment mu (Debye): 3.8038
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.1915
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1454.169
Zero-point vibrational energy (Hartree): 0.123455
Internal energy at 0 K (Hartree): -437.926256
Internal energy at 298.15 K (Hartree): -437.917394
Enthalpy at 298.15 K (Hartree): -437.91645
Free energy at 298.15 K (Hartree): -437.961303
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1650.7841612461
Atomization energy at 298.15 K (kcal/mol): -1659.4437854461
Atomization enthalpy at 298.15 K (kcal/mol): -1668.333705449
Atomization free energy at 298.15 K (kcal/mol): -1543.013883059