Molecule SMILES: C1CC23OC4C2CC1C34
Rotational constants A, B, C (GHz): 2.95953, 2.10437, 1.67023
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 871.932
Zero-point vibrational energy (Hartree): 0.162819
Internal energy at 0 K (Hartree): -385.823448
Internal energy at 298.15 K (Hartree): -385.81736
Enthalpy at 298.15 K (Hartree): -385.816416
Free energy at 298.15 K (Hartree): -385.853459
Heat capacity at 298.15 K (cal/mol K): 26.862
Atomization energy at 0 K (kcal/mol): -1871.208620167
Atomization energy at 298.15 K (kcal/mol): -1884.275867583
Atomization enthalpy at 298.15 K (kcal/mol): -1894.944775601
Atomization free energy at 298.15 K (kcal/mol): -1740.785894589