Molecule SMILES: C1CC2CC1OCC=C2
Rotational constants A, B, C (GHz): 2.28788, 1.94917, 1.47823
Dipole moment mu (Debye): 1.2404
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 999.0455
Zero-point vibrational energy (Hartree): 0.186459
Internal energy at 0 K (Hartree): -387.101522
Internal energy at 298.15 K (Hartree): -387.094106
Enthalpy at 298.15 K (Hartree): -387.093161
Free energy at 298.15 K (Hartree): -387.133429
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -2045.359937919
Atomization energy at 298.15 K (kcal/mol): -2059.3709588711
Atomization enthalpy at 298.15 K (kcal/mol): -2071.22523139
Atomization free energy at 298.15 K (kcal/mol): -1902.756007633