Molecule SMILES: CC1C2CCCCC1O2
Rotational constants A, B, C (GHz): 2.04426, 1.67844, 1.5618
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1074.3953
Zero-point vibrational energy (Hartree): 0.208815
Internal energy at 0 K (Hartree): -388.294405
Internal energy at 298.15 K (Hartree): -388.286193
Enthalpy at 298.15 K (Hartree): -388.285249
Free energy at 298.15 K (Hartree): -388.326587
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -2166.053136452
Atomization energy at 298.15 K (kcal/mol): -2181.3417657281
Atomization enthalpy at 298.15 K (kcal/mol): -2194.382657766
Atomization free energy at 298.15 K (kcal/mol): -2010.2508093691