Molecule SMILES: C1CC2C=CC1C1OC21
Rotational constants A, B, C (GHz): 2.52966, 1.99515, 1.96704
Dipole moment mu (Debye): 1.6152
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 864.9608
Zero-point vibrational energy (Hartree): 0.163657
Internal energy at 0 K (Hartree): -385.886462
Internal energy at 298.15 K (Hartree): -385.880181
Enthalpy at 298.15 K (Hartree): -385.879237
Free energy at 298.15 K (Hartree): -385.916551
Heat capacity at 298.15 K (cal/mol K): 27.538
Atomization energy at 0 K (kcal/mol): -1910.7504722931
Atomization energy at 298.15 K (kcal/mol): -1923.6966104721
Atomization enthalpy at 298.15 K (kcal/mol): -1934.36551849
Atomization free energy at 298.15 K (kcal/mol): -1780.3766924171