Molecule SMILES: CC1COCC2CC12C
Rotational constants A, B, C (GHz): 2.10417, 1.72757, 1.19561
Dipole moment mu (Debye): 1.2478
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1158.7869
Zero-point vibrational energy (Hartree): 0.206906
Internal energy at 0 K (Hartree): -388.291186
Internal energy at 298.15 K (Hartree): -388.282289
Enthalpy at 298.15 K (Hartree): -388.281345
Free energy at 298.15 K (Hartree): -388.324095
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -2164.033184981
Atomization energy at 298.15 K (kcal/mol): -2178.891970592
Atomization enthalpy at 298.15 K (kcal/mol): -2191.93286263
Atomization free energy at 298.15 K (kcal/mol): -2008.687056941