Molecule SMILES: CC12CCC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.36487, 1.93052, 1.48063
Dipole moment mu (Debye): 4.2728
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 971.3653
Zero-point vibrational energy (Hartree): 0.161608
Internal energy at 0 K (Hartree): -423.093163
Internal energy at 298.15 K (Hartree): -423.085676
Enthalpy at 298.15 K (Hartree): -423.084731
Free energy at 298.15 K (Hartree): -423.124714
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1903.7813573391
Atomization energy at 298.15 K (kcal/mol): -1915.9700921551
Atomization enthalpy at 298.15 K (kcal/mol): -1926.638372664
Atomization free energy at 298.15 K (kcal/mol): -1774.0689719491