Molecule SMILES: CC1(CCC12COC2)C
Rotational constants A, B, C (GHz): 2.42696, 1.35477, 1.27908
Dipole moment mu (Debye): 1.9915
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1171.5844
Zero-point vibrational energy (Hartree): 0.204901
Internal energy at 0 K (Hartree): -388.264297
Internal energy at 298.15 K (Hartree): -388.254929
Enthalpy at 298.15 K (Hartree): -388.253985
Free energy at 298.15 K (Hartree): -388.298329
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -2147.1600954801
Atomization energy at 298.15 K (kcal/mol): -2161.7233243521
Atomization enthalpy at 298.15 K (kcal/mol): -2174.76421639
Atomization free energy at 298.15 K (kcal/mol): -1992.5186600471