Molecule SMILES: CC1C2CCCC12O
Rotational constants A, B, C (GHz): 2.44481, 2.18463, 1.6734
Dipole moment mu (Debye): 1.3032
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 908.7652
Zero-point vibrational energy (Hartree): 0.177857
Internal energy at 0 K (Hartree): -349.005758
Internal energy at 298.15 K (Hartree): -348.997575
Enthalpy at 298.15 K (Hartree): -348.996631
Free energy at 298.15 K (Hartree): -349.03791
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1889.1152169911
Atomization energy at 298.15 K (kcal/mol): -1901.7557582871
Atomization enthalpy at 298.15 K (kcal/mol): -1913.018289819
Atomization free energy at 298.15 K (kcal/mol): -1755.7921448151