Molecule SMILES: c1c[nH]cc1OCC=O
Rotational constants A, B, C (GHz): 6.93661, 0.73071, 0.66383
Dipole moment mu (Debye): 3.8828
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1584.2643
Zero-point vibrational energy (Hartree): 0.123503
Internal energy at 0 K (Hartree): -437.908628
Internal energy at 298.15 K (Hartree): -437.900064
Enthalpy at 298.15 K (Hartree): -437.89912
Free energy at 298.15 K (Hartree): -437.943057
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1639.7224325941
Atomization energy at 298.15 K (kcal/mol): -1648.569054476
Atomization enthalpy at 298.15 K (kcal/mol): -1657.458974479
Atomization free energy at 298.15 K (kcal/mol): -1531.564353845