Molecule SMILES: Cc1c[nH]c(c1O)C=O
Rotational constants A, B, C (GHz): 3.37356, 1.21963, 0.90081
Dipole moment mu (Debye): 4.6392
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1235.4188
Zero-point vibrational energy (Hartree): 0.124172
Internal energy at 0 K (Hartree): -437.945708
Internal energy at 298.15 K (Hartree): -437.936906
Enthalpy at 298.15 K (Hartree): -437.935961
Free energy at 298.15 K (Hartree): -437.979274
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1662.9904663141
Atomization energy at 298.15 K (kcal/mol): -1671.6877410541
Atomization enthalpy at 298.15 K (kcal/mol): -1680.577033548
Atomization free energy at 298.15 K (kcal/mol): -1554.290847298