Molecule SMILES: CCC1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.50593, 1.11456, 0.94469
Dipole moment mu (Debye): 1.1901
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1344.2625
Zero-point vibrational energy (Hartree): 0.207527
Internal energy at 0 K (Hartree): -388.294156
Internal energy at 298.15 K (Hartree): -388.285399
Enthalpy at 298.15 K (Hartree): -388.284454
Free energy at 298.15 K (Hartree): -388.327555
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -2165.8968867111
Atomization energy at 298.15 K (kcal/mol): -2180.8435235821
Atomization enthalpy at 298.15 K (kcal/mol): -2193.883788111
Atomization free energy at 298.15 K (kcal/mol): -2010.8582380811