Molecule SMILES: CC1(C)CCC1(C)CO
Rotational constants A, B, C (GHz): 2.30022, 1.23697, 1.20381
Dipole moment mu (Debye): 1.349
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1264.8831
Zero-point vibrational energy (Hartree): 0.226948
Internal energy at 0 K (Hartree): -389.485633
Internal energy at 298.15 K (Hartree): -389.475034
Enthalpy at 298.15 K (Hartree): -389.47409
Free energy at 298.15 K (Hartree): -389.51995
Heat capacity at 298.15 K (cal/mol K): 41.329
Atomization energy at 0 K (kcal/mol): -2285.7078075901
Atomization energy at 298.15 K (kcal/mol): -2301.2756783711
Atomization enthalpy at 298.15 K (kcal/mol): -2315.502562419
Atomization free energy at 298.15 K (kcal/mol): -2117.8742504501