Molecule SMILES: C1C2C3CC4C1C4OC23
Rotational constants A, B, C (GHz): 2.42053, 2.10896, 2.09198
Dipole moment mu (Debye): 1.2521
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 850.1503
Zero-point vibrational energy (Hartree): 0.164436
Internal energy at 0 K (Hartree): -385.880744
Internal energy at 298.15 K (Hartree): -385.874662
Enthalpy at 298.15 K (Hartree): -385.873718
Free energy at 298.15 K (Hartree): -385.910748
Heat capacity at 298.15 K (cal/mol K): 26.591
Atomization energy at 0 K (kcal/mol): -1907.1623758311
Atomization energy at 298.15 K (kcal/mol): -1920.2333883011
Atomization enthalpy at 298.15 K (kcal/mol): -1930.902296319
Atomization free energy at 298.15 K (kcal/mol): -1776.7352576901