Molecule SMILES: CC1(C)CC2(O)CCC12
Rotational constants A, B, C (GHz): 2.40788, 1.54957, 1.1859
Dipole moment mu (Debye): 1.2125
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1165.7693
Zero-point vibrational energy (Hartree): 0.204434
Internal energy at 0 K (Hartree): -388.274344
Internal energy at 298.15 K (Hartree): -388.264904
Enthalpy at 298.15 K (Hartree): -388.26396
Free energy at 298.15 K (Hartree): -388.307703
Heat capacity at 298.15 K (cal/mol K): 37.533
Atomization energy at 0 K (kcal/mol): -2153.464678403
Atomization energy at 298.15 K (kcal/mol): -2167.9827266271
Atomization enthalpy at 298.15 K (kcal/mol): -2181.023618665
Atomization free energy at 298.15 K (kcal/mol): -1998.4009294131