Molecule SMILES: CC12CC1C1(O)CCC21
Rotational constants A, B, C (GHz): 2.58004, 1.52975, 1.34598
Dipole moment mu (Debye): 1.1956
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1085.2122
Zero-point vibrational energy (Hartree): 0.181985
Internal energy at 0 K (Hartree): -387.042505
Internal energy at 298.15 K (Hartree): -387.034124
Enthalpy at 298.15 K (Hartree): -387.03318
Free energy at 298.15 K (Hartree): -387.074647
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -2008.3262392661
Atomization energy at 298.15 K (kcal/mol): -2021.7317140331
Atomization enthalpy at 298.15 K (kcal/mol): -2033.586614061
Atomization free energy at 298.15 K (kcal/mol): -1865.8697735951