Molecule SMILES: CC1(CC1)CC1OC1
Rotational constants A, B, C (GHz): 4.46301, 1.23151, 1.11176
Dipole moment mu (Debye): 1.6024
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1138.3032
Zero-point vibrational energy (Hartree): 0.176148
Internal energy at 0 K (Hartree): -348.973025
Internal energy at 298.15 K (Hartree): -348.964553
Enthalpy at 298.15 K (Hartree): -348.963609
Free energy at 298.15 K (Hartree): -349.006138
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1868.5749648941
Atomization energy at 298.15 K (kcal/mol): -1881.0341560891
Atomization enthalpy at 298.15 K (kcal/mol): -1892.296687621
Atomization free energy at 298.15 K (kcal/mol): -1735.8549288671