Molecule SMILES: CC12CCC1C2CCO
Rotational constants A, B, C (GHz): 3.11629, 0.89468, 0.80967
Dipole moment mu (Debye): 1.3942
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1535.3834
Zero-point vibrational energy (Hartree): 0.205164
Internal energy at 0 K (Hartree): -388.261535
Internal energy at 298.15 K (Hartree): -388.251669
Enthalpy at 298.15 K (Hartree): -388.250725
Free energy at 298.15 K (Hartree): -388.296606
Heat capacity at 298.15 K (cal/mol K): 36.956
Atomization energy at 0 K (kcal/mol): -2145.426915622
Atomization energy at 298.15 K (kcal/mol): -2159.6776450121
Atomization enthalpy at 298.15 K (kcal/mol): -2172.71853705
Atomization free energy at 298.15 K (kcal/mol): -1991.4374620401