Molecule SMILES: CC12CC(=O)C1CCC2
Rotational constants A, B, C (GHz): 2.29761, 1.64674, 1.20983
Dipole moment mu (Debye): 2.912
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1115.8654
Zero-point vibrational energy (Hartree): 0.182978
Internal energy at 0 K (Hartree): -387.122563
Internal energy at 298.15 K (Hartree): -387.114156
Enthalpy at 298.15 K (Hartree): -387.113211
Free energy at 298.15 K (Hartree): -387.155596
Heat capacity at 298.15 K (cal/mol K): 33.103
Atomization energy at 0 K (kcal/mol): -2058.5633547881
Atomization energy at 298.15 K (kcal/mol): -2071.952514321
Atomization enthalpy at 298.15 K (kcal/mol): -2083.80678684
Atomization free energy at 298.15 K (kcal/mol): -1916.665999636