Molecule SMILES: CC12CC(C1)C2CCO
Rotational constants A, B, C (GHz): 3.01748, 0.96139, 0.84933
Dipole moment mu (Debye): 1.4621
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1466.0872
Zero-point vibrational energy (Hartree): 0.205655
Internal energy at 0 K (Hartree): -388.240274
Internal energy at 298.15 K (Hartree): -388.230808
Enthalpy at 298.15 K (Hartree): -388.229864
Free energy at 298.15 K (Hartree): -388.274788
Heat capacity at 298.15 K (cal/mol K): 36.146
Atomization energy at 0 K (kcal/mol): -2132.0854467731
Atomization energy at 298.15 K (kcal/mol): -2146.5871797631
Atomization enthalpy at 298.15 K (kcal/mol): -2159.628071801
Atomization free energy at 298.15 K (kcal/mol): -1977.7464706781