Molecule SMILES: COC1CC=CCCO1
Rotational constants A, B, C (GHz): 3.08064, 1.19929, 0.9146
Dipole moment mu (Debye): 1.5076
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1315.3303
Zero-point vibrational energy (Hartree): 0.182947
Internal energy at 0 K (Hartree): -424.225242
Internal energy at 298.15 K (Hartree): -424.216217
Enthalpy at 298.15 K (Hartree): -424.215273
Free energy at 298.15 K (Hartree): -424.259253
Heat capacity at 298.15 K (cal/mol K): 33.697
Atomization energy at 0 K (kcal/mol): -1986.3194986361
Atomization energy at 298.15 K (kcal/mol): -1999.320230098
Atomization enthalpy at 298.15 K (kcal/mol): -2011.175130126
Atomization free energy at 298.15 K (kcal/mol): -1844.779823614