Molecule SMILES: Cc1cocc(c1=O)O
Rotational constants A, B, C (GHz): 2.38846, 1.78959, 1.0295
Dipole moment mu (Debye): 4.154
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1089.2758
Zero-point vibrational energy (Hartree): 0.112584
Internal energy at 0 K (Hartree): -457.807106
Internal energy at 298.15 K (Hartree): -457.799096
Enthalpy at 298.15 K (Hartree): -457.798152
Free energy at 298.15 K (Hartree): -457.839543
Heat capacity at 298.15 K (cal/mol K): 30.063
Atomization energy at 0 K (kcal/mol): -1588.2874023911
Atomization energy at 298.15 K (kcal/mol): -1596.5931115151
Atomization enthalpy at 298.15 K (kcal/mol): -1604.890035513
Atomization free energy at 298.15 K (kcal/mol): -1485.616889847