Molecule SMILES: CCC1C(O)C1C(C)C
Rotational constants A, B, C (GHz): 2.36735, 1.06489, 0.86017
Dipole moment mu (Debye): 1.3615
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1514.7558
Zero-point vibrational energy (Hartree): 0.226699
Internal energy at 0 K (Hartree): -389.484984
Internal energy at 298.15 K (Hartree): -389.473748
Enthalpy at 298.15 K (Hartree): -389.472804
Free energy at 298.15 K (Hartree): -389.521411
Heat capacity at 298.15 K (cal/mol K): 41.431
Atomization energy at 0 K (kcal/mol): -2285.300554249
Atomization energy at 298.15 K (kcal/mol): -2300.4687017971
Atomization enthalpy at 298.15 K (kcal/mol): -2314.695585845
Atomization free energy at 298.15 K (kcal/mol): -2118.791041099