Molecule SMILES: CCC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.29695, 1.69467, 1.36295
Dipole moment mu (Debye): 1.3289
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 993.0171
Zero-point vibrational energy (Hartree): 0.177008
Internal energy at 0 K (Hartree): -348.975512
Internal energy at 298.15 K (Hartree): -348.96717
Enthalpy at 298.15 K (Hartree): -348.966225
Free energy at 298.15 K (Hartree): -349.008146
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1870.135579777
Atomization energy at 298.15 K (kcal/mol): -1882.6763471421
Atomization enthalpy at 298.15 K (kcal/mol): -1893.938251165
Atomization free energy at 298.15 K (kcal/mol): -1737.1149669391