Molecule SMILES: CC1C2CC1(C)OC2C
Rotational constants A, B, C (GHz): 2.35109, 1.54263, 1.2545
Dipole moment mu (Debye): 1.3978
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1164.3369
Zero-point vibrational energy (Hartree): 0.205426
Internal energy at 0 K (Hartree): -388.288013
Internal energy at 298.15 K (Hartree): -388.278919
Enthalpy at 298.15 K (Hartree): -388.277975
Free energy at 298.15 K (Hartree): -388.320912
Heat capacity at 298.15 K (cal/mol K): 36.227
Atomization energy at 0 K (kcal/mol): -2162.042098924
Atomization energy at 298.15 K (kcal/mol): -2176.7772652621
Atomization enthalpy at 298.15 K (kcal/mol): -2189.8181573
Atomization free energy at 298.15 K (kcal/mol): -2006.6896957941