Molecule SMILES: CCC1(CCCCC1)O
Rotational constants A, B, C (GHz): 2.89305, 1.1415, 1.01893
Dipole moment mu (Debye): 1.2789
Isotropic polarizability alpha (Bohr^3): 88.22
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1343.6239
Zero-point vibrational energy (Hartree): 0.229997
Internal energy at 0 K (Hartree): -389.525302
Internal energy at 298.15 K (Hartree): -389.515627
Enthalpy at 298.15 K (Hartree): -389.514683
Free energy at 298.15 K (Hartree): -389.559119
Heat capacity at 298.15 K (cal/mol K): 38.405
Atomization energy at 0 K (kcal/mol): -2310.6004621111
Atomization energy at 298.15 K (kcal/mol): -2326.748151208
Atomization enthalpy at 298.15 K (kcal/mol): -2340.975035256
Atomization free energy at 298.15 K (kcal/mol): -2142.453150471