Molecule SMILES: C1CC11CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.49515, 1.17629, 1.05207
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1175.0878
Zero-point vibrational energy (Hartree): 0.160427
Internal energy at 0 K (Hartree): -385.839905
Internal energy at 298.15 K (Hartree): -385.832467
Enthalpy at 298.15 K (Hartree): -385.831523
Free energy at 298.15 K (Hartree): -385.871706
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1881.53553578
Atomization energy at 298.15 K (kcal/mol): -1893.7556460461
Atomization enthalpy at 298.15 K (kcal/mol): -1904.424554064
Atomization free energy at 298.15 K (kcal/mol): -1752.2360513121