Molecule SMILES: Cc1cc[nH]c1OC=O
Rotational constants A, B, C (GHz): 3.14035, 1.18502, 0.9022
Dipole moment mu (Debye): 3.2283
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1244.1164
Zero-point vibrational energy (Hartree): 0.123768
Internal energy at 0 K (Hartree): -437.94277
Internal energy at 298.15 K (Hartree): -437.934061
Enthalpy at 298.15 K (Hartree): -437.933116
Free energy at 298.15 K (Hartree): -437.976975
Heat capacity at 298.15 K (cal/mol K): 30.986
Atomization energy at 0 K (kcal/mol): -1661.146844872
Atomization energy at 298.15 K (kcal/mol): -1669.902477949
Atomization enthalpy at 298.15 K (kcal/mol): -1678.791770443
Atomization free energy at 298.15 K (kcal/mol): -1552.848204107