Molecule SMILES: CC1OC2(CC2)CC=C1
Rotational constants A, B, C (GHz): 2.70052, 1.47773, 1.11862
Dipole moment mu (Debye): 1.0094
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1172.3372
Zero-point vibrational energy (Hartree): 0.182681
Internal energy at 0 K (Hartree): -387.090212
Internal energy at 298.15 K (Hartree): -387.08179
Enthalpy at 298.15 K (Hartree): -387.080845
Free energy at 298.15 K (Hartree): -387.122895
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -2038.2628111291
Atomization energy at 298.15 K (kcal/mol): -2051.642558027
Atomization enthalpy at 298.15 K (kcal/mol): -2063.496830546
Atomization free energy at 298.15 K (kcal/mol): -1896.145827827