Molecule SMILES: c1c[nH]cc1COC=O
Rotational constants A, B, C (GHz): 4.26918, 0.89574, 0.80256
Dipole moment mu (Debye): 4.2912
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1383.1286
Zero-point vibrational energy (Hartree): 0.125265
Internal energy at 0 K (Hartree): -437.938411
Internal energy at 298.15 K (Hartree): -437.930157
Enthalpy at 298.15 K (Hartree): -437.929212
Free energy at 298.15 K (Hartree): -437.973024
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1658.411533141
Atomization energy at 298.15 K (kcal/mol): -1667.452682813
Atomization enthalpy at 298.15 K (kcal/mol): -1676.341975307
Atomization free energy at 298.15 K (kcal/mol): -1550.3689160481