Molecule SMILES: CC1CC2(C)CCC1O2
Rotational constants A, B, C (GHz): 2.72271, 1.50725, 1.31029
Dipole moment mu (Debye): 1.3215
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1120.6384
Zero-point vibrational energy (Hartree): 0.207783
Internal energy at 0 K (Hartree): -388.324007
Internal energy at 298.15 K (Hartree): -388.315578
Enthalpy at 298.15 K (Hartree): -388.314634
Free energy at 298.15 K (Hartree): -388.356489
Heat capacity at 298.15 K (cal/mol K): 34.26
Atomization energy at 0 K (kcal/mol): -2184.6286578701
Atomization energy at 298.15 K (kcal/mol): -2199.7811176931
Atomization enthalpy at 298.15 K (kcal/mol): -2212.822009731
Atomization free energy at 298.15 K (kcal/mol): -2029.0145834871