Molecule SMILES: CC1C2COC12C1CC1
Rotational constants A, B, C (GHz): 3.02602, 1.27481, 1.12578
Dipole moment mu (Debye): 1.4349
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1201.7874
Zero-point vibrational energy (Hartree): 0.182415
Internal energy at 0 K (Hartree): -387.03773
Internal energy at 298.15 K (Hartree): -387.029079
Enthalpy at 298.15 K (Hartree): -387.028135
Free energy at 298.15 K (Hartree): -387.071005
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -2005.3298837911
Atomization energy at 298.15 K (kcal/mol): -2018.5659311281
Atomization enthalpy at 298.15 K (kcal/mol): -2030.420831156
Atomization free energy at 298.15 K (kcal/mol): -1863.5843858171