Molecule SMILES: OCC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.47207, 1.44036, 1.20407
Dipole moment mu (Debye): 1.6655
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1116.7025
Zero-point vibrational energy (Hartree): 0.161384
Internal energy at 0 K (Hartree): -385.900616
Internal energy at 298.15 K (Hartree): -385.892445
Enthalpy at 298.15 K (Hartree): -385.891501
Free energy at 298.15 K (Hartree): -385.933268
Heat capacity at 298.15 K (cal/mol K): 31.847
Atomization energy at 0 K (kcal/mol): -1919.6322346791
Atomization energy at 298.15 K (kcal/mol): -1931.3923808481
Atomization enthalpy at 298.15 K (kcal/mol): -1942.061288866
Atomization free energy at 298.15 K (kcal/mol): -1790.8667603701