Molecule SMILES: CC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.75161, 2.13226, 2.07084
Dipole moment mu (Debye): 1.7161
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 837.5491
Zero-point vibrational energy (Hartree): 0.180032
Internal energy at 0 K (Hartree): -349.001723
Internal energy at 298.15 K (Hartree): -348.994611
Enthalpy at 298.15 K (Hartree): -348.993667
Free energy at 298.15 K (Hartree): -349.032712
Heat capacity at 298.15 K (cal/mol K): 28.517
Atomization energy at 0 K (kcal/mol): -1886.5832181761
Atomization energy at 298.15 K (kcal/mol): -1899.8958216111
Atomization enthalpy at 298.15 K (kcal/mol): -1911.158353143
Atomization free energy at 298.15 K (kcal/mol): -1752.5303530331