Molecule SMILES: CCC(CC)C1CCO1
Rotational constants A, B, C (GHz): 1.90725, 1.19451, 0.86626
Dipole moment mu (Debye): 1.4697
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1505.2815
Zero-point vibrational energy (Hartree): 0.227959
Internal energy at 0 K (Hartree): -389.481268
Internal energy at 298.15 K (Hartree): -389.470544
Enthalpy at 298.15 K (Hartree): -389.4696
Free energy at 298.15 K (Hartree): -389.518
Heat capacity at 298.15 K (cal/mol K): 38.749
Atomization energy at 0 K (kcal/mol): -2282.9687308051
Atomization energy at 298.15 K (kcal/mol): -2298.4581629611
Atomization enthalpy at 298.15 K (kcal/mol): -2312.685047009
Atomization free energy at 298.15 K (kcal/mol): -2116.6506079