Molecule SMILES: CC12CC1(C)OCCC2
Rotational constants A, B, C (GHz): 2.19501, 1.74755, 1.22154
Dipole moment mu (Debye): 1.1775
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1144.3592
Zero-point vibrational energy (Hartree): 0.206115
Internal energy at 0 K (Hartree): -388.292292
Internal energy at 298.15 K (Hartree): -388.283248
Enthalpy at 298.15 K (Hartree): -388.282304
Free energy at 298.15 K (Hartree): -388.325267
Heat capacity at 298.15 K (cal/mol K): 36.056
Atomization energy at 0 K (kcal/mol): -2164.727209935
Atomization energy at 298.15 K (kcal/mol): -2179.4937517231
Atomization enthalpy at 298.15 K (kcal/mol): -2192.534643761
Atomization free energy at 298.15 K (kcal/mol): -2009.4224974891