Molecule SMILES: CCCCCC(C)CO
Rotational constants A, B, C (GHz): 5.28893, 0.4536, 0.43372
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 93.99
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 2620.961
Zero-point vibrational energy (Hartree): 0.24967
Internal energy at 0 K (Hartree): -390.703838
Internal energy at 298.15 K (Hartree): -390.691516
Enthalpy at 298.15 K (Hartree): -390.690572
Free energy at 298.15 K (Hartree): -390.742805
Heat capacity at 298.15 K (cal/mol K): 43.478
Atomization energy at 0 K (kcal/mol): -2422.2907890211
Atomization energy at 298.15 K (kcal/mol): -2438.5545672831
Atomization enthalpy at 298.15 K (kcal/mol): -2453.967443341
Atomization free energy at 298.15 K (kcal/mol): -2244.004186959