Molecule SMILES: CCCOC1CC2CC12
Rotational constants A, B, C (GHz): 4.89999, 0.7113, 0.68314
Dipole moment mu (Debye): 0.9152
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1772.5757
Zero-point vibrational energy (Hartree): 0.205287
Internal energy at 0 K (Hartree): -388.258873
Internal energy at 298.15 K (Hartree): -388.24929
Enthalpy at 298.15 K (Hartree): -388.248346
Free energy at 298.15 K (Hartree): -388.29424
Heat capacity at 298.15 K (cal/mol K): 35.522
Atomization energy at 0 K (kcal/mol): -2143.756486664
Atomization energy at 298.15 K (kcal/mol): -2158.184801101
Atomization enthalpy at 298.15 K (kcal/mol): -2171.225693139
Atomization free energy at 298.15 K (kcal/mol): -1989.952775746