Molecule SMILES: CCC12CCC1(C)C2O
Rotational constants A, B, C (GHz): 2.11743, 1.44866, 1.12909
Dipole moment mu (Debye): 1.2126
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1245.7392
Zero-point vibrational energy (Hartree): 0.204156
Internal energy at 0 K (Hartree): -388.270265
Internal energy at 298.15 K (Hartree): -388.260162
Enthalpy at 298.15 K (Hartree): -388.259218
Free energy at 298.15 K (Hartree): -388.304851
Heat capacity at 298.15 K (cal/mol K): 38.207
Atomization energy at 0 K (kcal/mol): -2150.9050691921
Atomization energy at 298.15 K (kcal/mol): -2165.0070789491
Atomization enthalpy at 298.15 K (kcal/mol): -2178.047970987
Atomization free energy at 298.15 K (kcal/mol): -1996.6112737451