Molecule SMILES: CC1C2C1C(O)CC2C
Rotational constants A, B, C (GHz): 2.13385, 1.5243, 1.18532
Dipole moment mu (Debye): 1.2947
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1196.1116
Zero-point vibrational energy (Hartree): 0.206341
Internal energy at 0 K (Hartree): -388.293184
Internal energy at 298.15 K (Hartree): -388.283795
Enthalpy at 298.15 K (Hartree): -388.282851
Free energy at 298.15 K (Hartree): -388.327049
Heat capacity at 298.15 K (cal/mol K): 36.374
Atomization energy at 0 K (kcal/mol): -2165.286947963
Atomization energy at 298.15 K (kcal/mol): -2179.8369991461
Atomization enthalpy at 298.15 K (kcal/mol): -2192.877891184
Atomization free energy at 298.15 K (kcal/mol): -2010.540718527