Molecule SMILES: Cc1c[nH]cc1OC=O
Rotational constants A, B, C (GHz): 3.11243, 1.14382, 0.86681
Dipole moment mu (Debye): 5.354
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1280.8409
Zero-point vibrational energy (Hartree): 0.123944
Internal energy at 0 K (Hartree): -437.942428
Internal energy at 298.15 K (Hartree): -437.933714
Enthalpy at 298.15 K (Hartree): -437.93277
Free energy at 298.15 K (Hartree): -437.976723
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1660.9322367941
Atomization energy at 298.15 K (kcal/mol): -1669.6847323261
Atomization enthalpy at 298.15 K (kcal/mol): -1678.574652329
Atomization free energy at 298.15 K (kcal/mol): -1552.690071839