Molecule SMILES: CC1OCC2(C)CCC12
Rotational constants A, B, C (GHz): 2.6138, 1.4703, 1.2299
Dipole moment mu (Debye): 1.3562
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1160.8416
Zero-point vibrational energy (Hartree): 0.206476
Internal energy at 0 K (Hartree): -388.30015
Internal energy at 298.15 K (Hartree): -388.291213
Enthalpy at 298.15 K (Hartree): -388.290268
Free energy at 298.15 K (Hartree): -388.333831
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -2169.658175657
Atomization energy at 298.15 K (kcal/mol): -2184.4918609081
Atomization enthalpy at 298.15 K (kcal/mol): -2197.532125437
Atomization free energy at 298.15 K (kcal/mol): -2014.796484565