Molecule SMILES: CCCCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.3491, 0.73185, 0.69282
Dipole moment mu (Debye): 1.4429
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1805.7912
Zero-point vibrational energy (Hartree): 0.227574
Internal energy at 0 K (Hartree): -389.492358
Internal energy at 298.15 K (Hartree): -389.481687
Enthalpy at 298.15 K (Hartree): -389.480743
Free energy at 298.15 K (Hartree): -389.52849
Heat capacity at 298.15 K (cal/mol K): 39.798
Atomization energy at 0 K (kcal/mol): -2289.9278056151
Atomization energy at 298.15 K (kcal/mol): -2305.4504957481
Atomization enthalpy at 298.15 K (kcal/mol): -2319.677379796
Atomization free energy at 298.15 K (kcal/mol): -2123.23317731