Molecule SMILES: CCCCC(C)O
Rotational constants A, B, C (GHz): 6.54138, 1.00069, 0.91782
Dipole moment mu (Debye): 1.4237
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1326.5598
Zero-point vibrational energy (Hartree): 0.192944
Internal energy at 0 K (Hartree): -312.133063
Internal energy at 298.15 K (Hartree): -312.123614
Enthalpy at 298.15 K (Hartree): -312.12267
Free energy at 298.15 K (Hartree): -312.167188
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1872.50568127
Atomization energy at 298.15 K (kcal/mol): -1885.239721407
Atomization enthalpy at 298.15 K (kcal/mol): -1897.095876453
Atomization free energy at 298.15 K (kcal/mol): -1736.1768409841