Molecule SMILES: CC1C(O)CC1C1CC1
Rotational constants A, B, C (GHz): 3.49869, 0.96694, 0.84129
Dipole moment mu (Debye): 1.2452
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1450.2505
Zero-point vibrational energy (Hartree): 0.205417
Internal energy at 0 K (Hartree): -388.266256
Internal energy at 298.15 K (Hartree): -388.256611
Enthalpy at 298.15 K (Hartree): -388.255667
Free energy at 298.15 K (Hartree): -388.300767
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -2148.389385611
Atomization energy at 298.15 K (kcal/mol): -2162.7787944901
Atomization enthalpy at 298.15 K (kcal/mol): -2175.819686528
Atomization free energy at 298.15 K (kcal/mol): -1994.048526989