Molecule SMILES: CC1(O)CCCCC1O
Rotational constants A, B, C (GHz): 2.08643, 1.60544, 1.28907
Dipole moment mu (Debye): 1.9066
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1138.9941
Zero-point vibrational energy (Hartree): 0.205768
Internal energy at 0 K (Hartree): -425.452413
Internal energy at 298.15 K (Hartree): -425.442845
Enthalpy at 298.15 K (Hartree): -425.441901
Free energy at 298.15 K (Hartree): -425.485644
Heat capacity at 298.15 K (cal/mol K): 38.063
Atomization energy at 0 K (kcal/mol): -2128.528725761
Atomization energy at 298.15 K (kcal/mol): -2142.9658253241
Atomization enthalpy at 298.15 K (kcal/mol): -2156.006717362
Atomization free energy at 298.15 K (kcal/mol): -1973.1286319471