Molecule SMILES: CC12CCC(CC=C1)O2
Rotational constants A, B, C (GHz): 2.52749, 1.83227, 1.47712
Dipole moment mu (Debye): 1.2762
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1007.8772
Zero-point vibrational energy (Hartree): 0.184986
Internal energy at 0 K (Hartree): -387.121152
Internal energy at 298.15 K (Hartree): -387.1135
Enthalpy at 298.15 K (Hartree): -387.112556
Free energy at 298.15 K (Hartree): -387.152669
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -2057.6779395891
Atomization energy at 298.15 K (kcal/mol): -2071.5408684171
Atomization enthalpy at 298.15 K (kcal/mol): -2083.395768445
Atomization free energy at 298.15 K (kcal/mol): -1914.8292807931