Molecule SMILES: COC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.22618, 1.03793, 0.97145
Dipole moment mu (Debye): 0.9057
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.096
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1312.9167
Zero-point vibrational energy (Hartree): 0.181503
Internal energy at 0 K (Hartree): -387.032588
Internal energy at 298.15 K (Hartree): -387.023757
Enthalpy at 298.15 K (Hartree): -387.022813
Free energy at 298.15 K (Hartree): -387.066073
Heat capacity at 298.15 K (cal/mol K): 34.127
Atomization energy at 0 K (kcal/mol): -2002.103232513
Atomization energy at 298.15 K (kcal/mol): -2015.22632823
Atomization enthalpy at 298.15 K (kcal/mol): -2027.081228258
Atomization free energy at 298.15 K (kcal/mol): -1860.489511429