Molecule SMILES: C1OC2CC=CC1C=C2
Rotational constants A, B, C (GHz): 2.22223, 2.11081, 1.80931
Dipole moment mu (Debye): 1.2543
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 906.1774
Zero-point vibrational energy (Hartree): 0.162866
Internal energy at 0 K (Hartree): -385.896802
Internal energy at 298.15 K (Hartree): -385.889922
Enthalpy at 298.15 K (Hartree): -385.888978
Free energy at 298.15 K (Hartree): -385.927621
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1917.238915353
Atomization energy at 298.15 K (kcal/mol): -1929.809175641
Atomization enthalpy at 298.15 K (kcal/mol): -1940.478083659
Atomization free energy at 298.15 K (kcal/mol): -1787.323217047