Molecule SMILES: CC1C2CCCC(O)C12
Rotational constants A, B, C (GHz): 1.89828, 1.79714, 1.24076
Dipole moment mu (Debye): 1.3478
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1147.8316
Zero-point vibrational energy (Hartree): 0.207864
Internal energy at 0 K (Hartree): -388.292757
Internal energy at 298.15 K (Hartree): -388.283839
Enthalpy at 298.15 K (Hartree): -388.282895
Free energy at 298.15 K (Hartree): -388.32597
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -2165.0190016201
Atomization energy at 298.15 K (kcal/mol): -2179.8646095421
Atomization enthalpy at 298.15 K (kcal/mol): -2192.90550158
Atomization free energy at 298.15 K (kcal/mol): -2009.8636363161