Molecule SMILES: CC1(CC1)C12CCC1O2
Rotational constants A, B, C (GHz): 3.02263, 1.3741, 1.13701
Dipole moment mu (Debye): 1.739
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1163.3315
Zero-point vibrational energy (Hartree): 0.181809
Internal energy at 0 K (Hartree): -387.04607
Internal energy at 298.15 K (Hartree): -387.037442
Enthalpy at 298.15 K (Hartree): -387.036497
Free energy at 298.15 K (Hartree): -387.079324
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -2010.5633088511
Atomization energy at 298.15 K (kcal/mol): -2023.8137888951
Atomization enthalpy at 298.15 K (kcal/mol): -2035.668061414
Atomization free energy at 298.15 K (kcal/mol): -1868.8046331881