Molecule SMILES: C1OC2(CC=CC2)C=C1
Rotational constants A, B, C (GHz): 3.84629, 1.25796, 1.25657
Dipole moment mu (Debye): 1.4285
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1090.9283
Zero-point vibrational energy (Hartree): 0.160378
Internal energy at 0 K (Hartree): -385.905978
Internal energy at 298.15 K (Hartree): -385.898365
Enthalpy at 298.15 K (Hartree): -385.897421
Free energy at 298.15 K (Hartree): -385.938518
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1922.9969379371
Atomization energy at 298.15 K (kcal/mol): -1935.1072341281
Atomization enthalpy at 298.15 K (kcal/mol): -1945.776142146
Atomization free energy at 298.15 K (kcal/mol): -1794.16118262