Molecule SMILES: CC1=CC2OC2C1C=O
Rotational constants A, B, C (GHz): 2.46688, 1.6307, 1.09434
Dipole moment mu (Debye): 2.885
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1092.9563
Zero-point vibrational energy (Hartree): 0.134614
Internal energy at 0 K (Hartree): -421.825111
Internal energy at 298.15 K (Hartree): -421.816836
Enthalpy at 298.15 K (Hartree): -421.815892
Free energy at 298.15 K (Hartree): -421.858542
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1735.9189347851
Atomization energy at 298.15 K (kcal/mol): -1745.8360870211
Atomization enthalpy at 298.15 K (kcal/mol): -1755.3190030291
Atomization free energy at 298.15 K (kcal/mol): -1620.757228087