Molecule SMILES: OCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.66006, 1.60755, 1.51971
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 918.8538
Zero-point vibrational energy (Hartree): 0.155432
Internal energy at 0 K (Hartree): -347.792821
Internal energy at 298.15 K (Hartree): -347.785514
Enthalpy at 298.15 K (Hartree): -347.78457
Free energy at 298.15 K (Hartree): -347.824483
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1755.837952972
Atomization energy at 298.15 K (kcal/mol): -1767.251086664
Atomization enthalpy at 298.15 K (kcal/mol): -1777.327626186
Atomization free energy at 298.15 K (kcal/mol): -1635.578363158