Molecule SMILES: CC1OC2C1CC21CO1
Rotational constants A, B, C (GHz): 4.28287, 1.14622, 1.03893
Dipole moment mu (Debye): 2.0407
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1198.7669
Zero-point vibrational energy (Hartree): 0.158428
Internal energy at 0 K (Hartree): -422.972269
Internal energy at 298.15 K (Hartree): -422.964185
Enthalpy at 298.15 K (Hartree): -422.96324
Free energy at 298.15 K (Hartree): -423.005081
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1827.9192842931
Atomization energy at 298.15 K (kcal/mol): -1839.7333962361
Atomization enthalpy at 298.15 K (kcal/mol): -1850.401676745
Atomization free energy at 298.15 K (kcal/mol): -1698.9981877521