Molecule SMILES: C1C=CC2OC12
Rotational constants A, B, C (GHz): 6.57145, 4.78438, 3.30569
Dipole moment mu (Debye): 1.8478
Isotropic polarizability alpha (Bohr^3): 49.74
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 431.9465
Zero-point vibrational energy (Hartree): 0.097836
Internal energy at 0 K (Hartree): -269.215705
Internal energy at 298.15 K (Hartree): -269.211119
Enthalpy at 298.15 K (Hartree): -269.210174
Free energy at 298.15 K (Hartree): -269.243333
Heat capacity at 298.15 K (cal/mol K): 17.799
Atomization energy at 0 K (kcal/mol): -1202.073810652
Atomization energy at 298.15 K (kcal/mol): -1209.861824851
Atomization enthalpy at 298.15 K (kcal/mol): -1216.381015852
Atomization free energy at 298.15 K (kcal/mol): -1124.279009886