Molecule SMILES: CC#CCCC(C)O
Rotational constants A, B, C (GHz): 6.07477, 0.67295, 0.63485
Dipole moment mu (Debye): 1.525
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1804.8031
Zero-point vibrational energy (Hartree): 0.173973
Internal energy at 0 K (Hartree): -348.98954
Internal energy at 298.15 K (Hartree): -348.978981
Enthalpy at 298.15 K (Hartree): -348.978036
Free energy at 298.15 K (Hartree): -349.028872
Heat capacity at 298.15 K (cal/mol K): 36.124
Atomization energy at 0 K (kcal/mol): -1878.938276029
Atomization energy at 298.15 K (kcal/mol): -1890.087855941
Atomization enthalpy at 298.15 K (kcal/mol): -1901.349759964
Atomization free energy at 298.15 K (kcal/mol): -1750.120718473