Molecule SMILES: CC1CC2C1C21COC1
Rotational constants A, B, C (GHz): 4.11828, 1.02025, 1.01488
Dipole moment mu (Debye): 2.0673
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1291.9426
Zero-point vibrational energy (Hartree): 0.18277
Internal energy at 0 K (Hartree): -387.036528
Internal energy at 298.15 K (Hartree): -387.02812
Enthalpy at 298.15 K (Hartree): -387.027176
Free energy at 298.15 K (Hartree): -387.069659
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -2004.575617973
Atomization energy at 298.15 K (kcal/mol): -2017.9641499971
Atomization enthalpy at 298.15 K (kcal/mol): -2029.819050025
Atomization free energy at 298.15 K (kcal/mol): -1862.7397587031