Molecule SMILES: CC1OC2(C)CCC12C
Rotational constants A, B, C (GHz): 2.07014, 1.56778, 1.43831
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1135.2528
Zero-point vibrational energy (Hartree): 0.20395
Internal energy at 0 K (Hartree): -388.282232
Internal energy at 298.15 K (Hartree): -388.272579
Enthalpy at 298.15 K (Hartree): -388.271635
Free energy at 298.15 K (Hartree): -388.316059
Heat capacity at 298.15 K (cal/mol K): 37.342
Atomization energy at 0 K (kcal/mol): -2158.4144693951
Atomization energy at 298.15 K (kcal/mol): -2172.798858202
Atomization enthalpy at 298.15 K (kcal/mol): -2185.83975024
Atomization free energy at 298.15 K (kcal/mol): -2003.644394617