Molecule SMILES: C1CC2(CC2)OCC=C1
Rotational constants A, B, C (GHz): 2.73433, 1.51116, 1.14718
Dipole moment mu (Debye): 1.1905
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1138.5061
Zero-point vibrational energy (Hartree): 0.1838
Internal energy at 0 K (Hartree): -387.077634
Internal energy at 298.15 K (Hartree): -387.069411
Enthalpy at 298.15 K (Hartree): -387.068467
Free energy at 298.15 K (Hartree): -387.110692
Heat capacity at 298.15 K (cal/mol K): 32.673
Atomization energy at 0 K (kcal/mol): -2030.3700029271
Atomization energy at 298.15 K (kcal/mol): -2043.8746241161
Atomization enthalpy at 298.15 K (kcal/mol): -2055.729524144
Atomization free energy at 298.15 K (kcal/mol): -1888.4883355