Molecule SMILES: CCC1CC2CC12OC
Rotational constants A, B, C (GHz): 2.30952, 1.26585, 0.96031
Dipole moment mu (Debye): 0.9322
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1355.3467
Zero-point vibrational energy (Hartree): 0.204553
Internal energy at 0 K (Hartree): -388.255287
Internal energy at 298.15 K (Hartree): -388.245474
Enthalpy at 298.15 K (Hartree): -388.24453
Free energy at 298.15 K (Hartree): -388.290048
Heat capacity at 298.15 K (cal/mol K): 36.759
Atomization energy at 0 K (kcal/mol): -2141.5062393901
Atomization energy at 298.15 K (kcal/mol): -2155.7902267571
Atomization enthalpy at 298.15 K (kcal/mol): -2168.831118795
Atomization free energy at 298.15 K (kcal/mol): -1987.3222580181