Molecule SMILES: CC1(CCC1)CCCO
Rotational constants A, B, C (GHz): 3.63877, 0.68724, 0.66959
Dipole moment mu (Debye): 1.313
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1822.9307
Zero-point vibrational energy (Hartree): 0.227964
Internal energy at 0 K (Hartree): -389.482669
Internal energy at 298.15 K (Hartree): -389.471998
Enthalpy at 298.15 K (Hartree): -389.471054
Free energy at 298.15 K (Hartree): -389.518863
Heat capacity at 298.15 K (cal/mol K): 39.539
Atomization energy at 0 K (kcal/mol): -2283.847870914
Atomization energy at 298.15 K (kcal/mol): -2299.3705610471
Atomization enthalpy at 298.15 K (kcal/mol): -2313.597445095
Atomization free energy at 298.15 K (kcal/mol): -2117.1921481671