Molecule SMILES: CC12CCC(O1)C1CC21
Rotational constants A, B, C (GHz): 2.31787, 2.17787, 1.51519
Dipole moment mu (Debye): 1.4499
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.339
Electronic spatial extent r2 (Bohr^2): 971.4142
Zero-point vibrational energy (Hartree): 0.185311
Internal energy at 0 K (Hartree): -387.101795
Internal energy at 298.15 K (Hartree): -387.094516
Enthalpy at 298.15 K (Hartree): -387.093572
Free energy at 298.15 K (Hartree): -387.132851
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -2045.531247876
Atomization energy at 298.15 K (kcal/mol): -2059.6282375611
Atomization enthalpy at 298.15 K (kcal/mol): -2071.483137589
Atomization free energy at 298.15 K (kcal/mol): -1902.3933074311