Molecule SMILES: CC1CC2CCCOC12
Rotational constants A, B, C (GHz): 2.81839, 1.43268, 1.1328
Dipole moment mu (Debye): 1.2271
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1187.8808
Zero-point vibrational energy (Hartree): 0.208271
Internal energy at 0 K (Hartree): -388.297226
Internal energy at 298.15 K (Hartree): -388.288918
Enthalpy at 298.15 K (Hartree): -388.287974
Free energy at 298.15 K (Hartree): -388.329739
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -2167.8233393411
Atomization energy at 298.15 K (kcal/mol): -2183.0517277531
Atomization enthalpy at 298.15 K (kcal/mol): -2196.092619791
Atomization free energy at 298.15 K (kcal/mol): -2012.2287177371