Molecule SMILES: CCC12CC(C)(C1)OC2
Rotational constants A, B, C (GHz): 3.58808, 1.12961, 1.06386
Dipole moment mu (Debye): 1.6092
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1280.8941
Zero-point vibrational energy (Hartree): 0.205686
Internal energy at 0 K (Hartree): -388.287961
Internal energy at 298.15 K (Hartree): -388.278942
Enthalpy at 298.15 K (Hartree): -388.277998
Free energy at 298.15 K (Hartree): -388.321235
Heat capacity at 298.15 K (cal/mol K): 35.739
Atomization energy at 0 K (kcal/mol): -2162.0094684561
Atomization energy at 298.15 K (kcal/mol): -2176.7916979691
Atomization enthalpy at 298.15 K (kcal/mol): -2189.832590007
Atomization free energy at 298.15 K (kcal/mol): -2006.8923812011