Molecule SMILES: CC1OC2(C)CCC1C2
Rotational constants A, B, C (GHz): 2.57281, 1.5907, 1.37053
Dipole moment mu (Debye): 1.3516
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1097.2091
Zero-point vibrational energy (Hartree): 0.207407
Internal energy at 0 K (Hartree): -388.323233
Internal energy at 298.15 K (Hartree): -388.314838
Enthalpy at 298.15 K (Hartree): -388.313894
Free energy at 298.15 K (Hartree): -388.35549
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -2184.1429659041
Atomization energy at 298.15 K (kcal/mol): -2199.316761033
Atomization enthalpy at 298.15 K (kcal/mol): -2212.357653071
Atomization free energy at 298.15 K (kcal/mol): -2028.387701996