Molecule SMILES: CC1CCC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.16232, 1.23629, 1.06164
Dipole moment mu (Debye): 1.3195
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1261.6953
Zero-point vibrational energy (Hartree): 0.206081
Internal energy at 0 K (Hartree): -388.297025
Internal energy at 298.15 K (Hartree): -388.288025
Enthalpy at 298.15 K (Hartree): -388.287081
Free energy at 298.15 K (Hartree): -388.330076
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -2167.6972100321
Atomization energy at 298.15 K (kcal/mol): -2182.4913622161
Atomization enthalpy at 298.15 K (kcal/mol): -2195.532254254
Atomization free energy at 298.15 K (kcal/mol): -2012.4401882701