Molecule SMILES: CC1C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.4083, 2.0951, 1.65992
Dipole moment mu (Debye): 1.2612
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 845.0603
Zero-point vibrational energy (Hartree): 0.153763
Internal energy at 0 K (Hartree): -347.755364
Internal energy at 298.15 K (Hartree): -347.747894
Enthalpy at 298.15 K (Hartree): -347.74695
Free energy at 298.15 K (Hartree): -347.786535
Heat capacity at 298.15 K (cal/mol K): 29.509
Atomization energy at 0 K (kcal/mol): -1732.333348359
Atomization energy at 298.15 K (kcal/mol): -1743.644198084
Atomization enthalpy at 298.15 K (kcal/mol): -1753.720737606
Atomization free energy at 298.15 K (kcal/mol): -1611.7656516261