Molecule SMILES: CC1(CCC2OC2)CC1
Rotational constants A, B, C (GHz): 4.06538, 0.70975, 0.68413
Dipole moment mu (Debye): 1.6466
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 1750.6024
Zero-point vibrational energy (Hartree): 0.204358
Internal energy at 0 K (Hartree): -388.261001
Internal energy at 298.15 K (Hartree): -388.251083
Enthalpy at 298.15 K (Hartree): -388.250138
Free energy at 298.15 K (Hartree): -388.296756
Heat capacity at 298.15 K (cal/mol K): 36.829
Atomization energy at 0 K (kcal/mol): -2145.0918258161
Atomization energy at 298.15 K (kcal/mol): -2159.3099247381
Atomization enthalpy at 298.15 K (kcal/mol): -2172.350189267
Atomization free energy at 298.15 K (kcal/mol): -1991.5315883901