Molecule SMILES: C1OC23CC(CCC2)C13
Rotational constants A, B, C (GHz): 2.77743, 1.69945, 1.50971
Dipole moment mu (Debye): 2.0288
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 989.406
Zero-point vibrational energy (Hartree): 0.185532
Internal energy at 0 K (Hartree): -386.986886
Internal energy at 298.15 K (Hartree): -386.979852
Enthalpy at 298.15 K (Hartree): -386.978907
Free energy at 298.15 K (Hartree): -387.017782
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1973.4248161951
Atomization energy at 298.15 K (kcal/mol): -1987.675545585
Atomization enthalpy at 298.15 K (kcal/mol): -1999.529818104
Atomization free energy at 298.15 K (kcal/mol): -1830.1864743101