Molecule SMILES: C1OC2CC=CC=CC12
Rotational constants A, B, C (GHz): 2.48757, 1.838, 1.38782
Dipole moment mu (Debye): 1.4747
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 994.6986
Zero-point vibrational energy (Hartree): 0.162069
Internal energy at 0 K (Hartree): -385.881534
Internal energy at 298.15 K (Hartree): -385.87417
Enthalpy at 298.15 K (Hartree): -385.873226
Free energy at 298.15 K (Hartree): -385.913331
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1907.658107941
Atomization energy at 298.15 K (kcal/mol): -1919.924653873
Atomization enthalpy at 298.15 K (kcal/mol): -1930.593561891
Atomization free energy at 298.15 K (kcal/mol): -1778.356113437