Molecule SMILES: CC1CC2(C)CC2CO1
Rotational constants A, B, C (GHz): 2.64681, 1.3919, 1.07143
Dipole moment mu (Debye): 1.2067
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1238.3291
Zero-point vibrational energy (Hartree): 0.206571
Internal energy at 0 K (Hartree): -388.298319
Internal energy at 298.15 K (Hartree): -388.289405
Enthalpy at 298.15 K (Hartree): -388.28846
Free energy at 298.15 K (Hartree): -388.331382
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -2168.5092066781
Atomization energy at 298.15 K (kcal/mol): -2183.3573246361
Atomization enthalpy at 298.15 K (kcal/mol): -2196.397589165
Atomization free energy at 298.15 K (kcal/mol): -2013.2597150241